2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C31H29F2N5O4 — CID 118348331

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348331) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348331
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCOCC5)nc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H29F2N5O4/c1-40-21-8-6-19(27(14-21)41-2)17-38-18-26-30(31(38)39)25(15-24(36-26)29-22(32)4-3-5-23(29)33)35-20-7-9-28(34-16-20)37-10-12-42-13-11-37/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,35,36)
• InChIKey: SARDZIZSVGTYNG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348331) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCOCC5)nc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is SARDZIZSVGTYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-40-21-8-6-19(27(14-21)41-2)17-38-18-26-30(31(38)39)25(15-24(36-26)29-22(32)4-3-5-23(29)33)35-20-7-9-28(34-16-20)37-10-12-42-13-11-37/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,35,36).

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 573.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).