2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C35H35F2N5O4 — CID 118348238

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348238) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118348238
• Molecular Formula: C35H35F2N5O4
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(C)C(=O)N5CCCC5)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C35H35F2N5O4/c1-35(2,34(44)41-16-5-6-17-41)22-11-13-23(14-12-22)38-32-30-27(39-31(40-32)29-25(36)8-7-9-26(29)37)20-42(33(30)43)19-21-10-15-24(45-3)18-28(21)46-4/h7-15,18H,5-6,16-17,19-20H2,1-4H3,(H,38,39,40)
• InChIKey: JTZPMBCIEUCSLA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348238) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(C)C(=O)N5CCCC5)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is JTZPMBCIEUCSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c1-35(2,34(44)41-16-5-6-17-41)22-11-13-23(14-12-22)38-32-30-27(39-31(40-32)29-25(36)8-7-9-26(29)37)20-42(33(30)43)19-21-10-15-24(45-3)18-28(21)46-4/h7-15,18H,5-6,16-17,19-20H2,1-4H3,(H,38,39,40).

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 627.69 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).