4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C32H33F2N5O3 — CID 137076954

About 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137076954) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137076954
• Molecular Formula: C32H33F2N5O3
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.26
• IUPAC Name: 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N(C)C(C)(C)C)cn4)c3c2O)c(OC)c1
• InChI: InChI=1S/C32H33F2N5O3/c1-32(2,3)38(4)20-11-13-28(35-16-20)37-25-15-24(29-22(33)8-7-9-23(29)34)36-26-18-39(31(40)30(25)26)17-19-10-12-21(41-5)14-27(19)42-6/h7-16,18,40H,17H2,1-6H3,(H,35,37)
• InChIKey: KAXJWIJVSKNZNP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 84.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137076954) is 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

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

The canonical SMILES for 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N(C)C(C)(C)C)cn4)c3c2O)c(OC)c1.

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

The InChIKey is KAXJWIJVSKNZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O3/c1-32(2,3)38(4)20-11-13-28(35-16-20)37-25-15-24(29-22(33)8-7-9-23(29)34)36-26-18-39(31(40)30(25)26)17-19-10-12-21(41-5)14-27(19)42-6/h7-16,18,40H,17H2,1-6H3,(H,35,37).

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

4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 573.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137076954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).