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

C35H33F2N5O4 — CID 118348001

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

4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348001) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118348001
• Molecular Formula: C35H33F2N5O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(C6CCC6)C5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C35H33F2N5O4/c1-45-24-14-11-21(29(17-24)46-2)18-41-19-28-31(35(41)44)33(40-32(39-28)30-26(36)7-4-8-27(30)37)38-22-12-9-20(10-13-22)25-15-16-42(34(25)43)23-5-3-6-23/h4,7-14,17,23,25H,3,5-6,15-16,18-19H2,1-2H3,(H,38,39,40)
• InChIKey: MWQMHHYTMDQETR-UHFFFAOYSA-N
• XLogP: 6.21
• 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	625.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348001) is 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(C6CCC6)C5=O)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is MWQMHHYTMDQETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c1-45-24-14-11-21(29(17-24)46-2)18-41-19-28-31(35(41)44)33(40-32(39-28)30-26(36)7-4-8-27(30)37)38-22-12-9-20(10-13-22)25-15-16-42(34(25)43)23-5-3-6-23/h4,7-14,17,23,25H,3,5-6,15-16,18-19H2,1-2H3,(H,38,39,40).

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

4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 625.68 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).