2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C30H27ClFN5O3 — CID 118348058

About 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348058) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348058
• Molecular Formula: C30H27ClFN5O3
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4Cl)cc(Nc4ccc(N5CCCC5)cn4)c3C2=O)c(O)c1
• InChI: InChI=1S/C30H27ClFN5O3/c1-40-20-9-7-18(26(38)13-20)16-37-17-25-29(30(37)39)24(14-23(34-25)28-21(31)5-4-6-22(28)32)35-27-10-8-19(15-33-27)36-11-2-3-12-36/h4-10,13-15,38H,2-3,11-12,16-17H2,1H3,(H,33,34,35)
• InChIKey: ZZTCYXBPZVGZEE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348058) is 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4Cl)cc(Nc4ccc(N5CCCC5)cn4)c3C2=O)c(O)c1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is ZZTCYXBPZVGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-40-20-9-7-18(26(38)13-20)16-37-17-25-29(30(37)39)24(14-23(34-25)28-21(31)5-4-6-22(28)32)35-27-10-8-19(15-33-27)36-11-2-3-12-36/h4-10,13-15,38H,2-3,11-12,16-17H2,1H3,(H,33,34,35).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(2-chloro-6-fluorophenyl)-6-[(2-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 560.03 g/mol, XLogP of 6.15, 7 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-hydroxy-4-methoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).