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Bis-(4-methoxybenzyl)-[5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl]-amine

An aromatic ether, C30H33N7O3, 539.64 g/mol.

verified record, Organic — aromatic ether

Identifiers

Molecular formula
C₃₀H₃₃N₇O₃
Molecular weight
539.64 g/mol
Exact mass
539.264488 g/mol
IUPAC name
N,N-bis[(4-methoxyphenyl)methyl]-5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
SMILES
COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4)cn2)cc1
InChI
InChI=1S/C30H33N7O3/c1-38-24-7-3-21(4-8-24)19-37(20-22-5-9-25(39-2)10-6-22)29-32-17-23(18-33-29)27-26-11-12-31-28(26)35-30(34-27)36-13-15-40-16-14-36/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,31,34,35)
InChIKey
FJGDORLVNOACOA-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
539.6 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
539.26448794 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
4calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
97.8 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
724calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
10calculated · reference compound database
logP
3.9622calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
97.76 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
10calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
9calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
154.1587 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.3333calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.3366calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
40
Total atoms, hydrogen included
73
Rings
6
Aromatic rings
4
Stereocentres
0
Formal charge
0

Functional groups

  • Ether

    An oxygen bridging two carbons.

  • Secondary aromatic amine

    A nitrogen bonded to an aromatic ring, one other carbon and one hydrogen.

  • Tertiary aromatic amine

    A nitrogen bonded to an aromatic ring and two other carbons.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Bis-(4-methoxybenzyl)-[5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl]-amine yet.

Other names for it

The systematic name on this record is N,N-bis[(4-methoxyphenyl)methyl]-5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine.

The sources also call it SCHEMBL2376688, FJGDORLVNOACOA-UHFFFAOYSA-N.

Structurally related

Nothing structurally close to Bis-(4-methoxybenzyl)-[5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl]-amine has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Bis-(4-methoxybenzyl)-[5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl]-amine. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(4-Amino-3-methylphenyl)(4-ethyl-1-piperazinyl)methanone

used as a reactant

C₁₄H₂₁N₃O, 247.342 g/mol.

(4-Bromo-3-methylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

used as a reactant

C₁₇H₁₈BrN₃O, 360.255 g/mol.

(3-Bromo-4-chloro-phenyl)-morpholin-4-yl-methanone

used as a reactant

C₁₁H₁₁BrClNO₂, 304.571 g/mol.

(4-Amino-3,5-difluorophenyl)-morpholin-4-ylmethanone

used as a reactant

C₁₁H₁₂F₂N₂O₂, 242.225 g/mol.

(4-{2-[Bis-(4-methoxy-benzyl)-amino]-pyrimidin-5-yl}-2-morpholin-4-yl-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-phenyl-methanone

used as a reactant

C₃₇H₃₇N₇O₄, 643.748 g/mol.

(4-Chloro-pyridin-2-yl)-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-methanone

used as a reactant

C₁₂H₁₆ClN₃O₂, 269.732 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under B

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C30H33N7O3 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Bis-(4-methoxybenzyl)-[5-(2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl]-amine for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.