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

C31H30FN5O4 — CID 118348262

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

6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348262) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348262
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4ccccc4F)cc(Nc4ccc(N5CCOCC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H30FN5O4/c1-39-22-9-7-20(28(15-22)40-2)18-37-19-27-30(31(37)38)26(16-25(34-27)23-5-3-4-6-24(23)32)35-29-10-8-21(17-33-29)36-11-13-41-14-12-36/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,34,35)
• InChIKey: UBCFXUAUMRSKTC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348262) is 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4ccccc4F)cc(Nc4ccc(N5CCOCC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is UBCFXUAUMRSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-39-22-9-7-20(28(15-22)40-2)18-37-19-27-30(31(37)38)26(16-25(34-27)23-5-3-4-6-24(23)32)35-29-10-8-21(17-33-29)36-11-13-41-14-12-36/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,34,35).

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

6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 555.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).