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

C33H31F2N5O4 — CID 118348169

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348169) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118348169
• Molecular Formula: C33H31F2N5O4
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.23
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@@H]5CC(C)(C)NC5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C33H31F2N5O4/c1-33(2)15-22(31(41)39-33)18-8-11-20(12-9-18)36-30-28-25(37-29(38-30)27-23(34)6-5-7-24(27)35)17-40(32(28)42)16-19-10-13-21(43-3)14-26(19)44-4/h5-14,22H,15-17H2,1-4H3,(H,39,41)(H,36,37,38)/t22-/m0/s1
• InChIKey: KYGSOGKQHBGUEB-QFIPXVFZSA-N
• XLogP: 5.72
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348169) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@@H]5CC(C)(C)NC5=O)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is KYGSOGKQHBGUEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-33(2)15-22(31(41)39-33)18-8-11-20(12-9-18)36-30-28-25(37-29(38-30)27-23(34)6-5-7-24(27)35)17-40(32(28)42)16-19-10-13-21(43-3)14-26(19)44-4/h5-14,22H,15-17H2,1-4H3,(H,39,41)(H,36,37,38)/t22-/m0/s1.

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 599.64 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).