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

C31H30FN5O4 — CID 137072819

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

6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137072819) 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]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137072819
• 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]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1ccc(Cn2cc3nc(-c4ccccc4F)cc(Nc4ccc(N5CCOCC5)cn4)c3c2O)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/h3-10,15-17,19,38H,11-14,18H2,1-2H3,(H,33,35)
• InChIKey: NVFONRCHLZYSTR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137072819) is 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol.

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

The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4ccccc4F)cc(Nc4ccc(N5CCOCC5)cn4)c3c2O)c(OC)c1.

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

The InChIKey is NVFONRCHLZYSTR-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/h3-10,15-17,19,38H,11-14,18H2,1-2H3,(H,33,35).

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

6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 555.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137072819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).