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

C31H27ClFN5O4 — CID 118348303

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

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348303) has the molecular formula C31H27ClFN5O4 and a molecular weight of 588.04 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118348303
• Molecular Formula: C31H27ClFN5O4
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4Cl)nc(Nc4ccc(C5CCNC5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H27ClFN5O4/c1-41-20-11-8-18(25(14-20)42-2)15-38-16-24-27(31(38)40)29(37-28(36-24)26-22(32)4-3-5-23(26)33)35-19-9-6-17(7-10-19)21-12-13-34-30(21)39/h3-11,14,21H,12-13,15-16H2,1-2H3,(H,34,39)(H,35,36,37)
• InChIKey: PGXOWBJSTYRNHV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348303) is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4Cl)nc(Nc4ccc(C5CCNC5=O)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is PGXOWBJSTYRNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O4/c1-41-20-11-8-18(25(14-20)42-2)15-38-16-24-27(31(38)40)29(37-28(36-24)26-22(32)4-3-5-23(26)33)35-19-9-6-17(7-10-19)21-12-13-34-30(21)39/h3-11,14,21H,12-13,15-16H2,1-2H3,(H,34,39)(H,35,36,37).

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

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 588.04 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).