4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C32H31F2N5O4 — CID 137036903

IUPAC4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O4/c1-41-21-8-7-20(28(15-21)42-2)18-39-19-27-31(32(39)40)26(16-25(36-27)30-23(33)5-3-6-24(30)34)37-29-10-9-22(17-35-29)43-14-13-38-11-4-12-38/h3,5-10,15-17,19,40H,4,11-14,18H2,1-2H3,(H,35,37)
InChIKeyOQOYBSWSCHSZAZ-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.98
Rot. Bonds11

About 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137036903) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137036903
Molecular FormulaC32H31F2N5O4
Molecular Weight587.63 g/mol
Exact Mass587.23
IUPAC Name4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O4/c1-41-21-8-7-20(28(15-21)42-2)18-39-19-27-31(32(39)40)26(16-25(36-27)30-23(33)5-3-6-24(30)34)37-29-10-9-22(17-35-29)43-14-13-38-11-4-12-38/h3,5-10,15-17,19,40H,4,11-14,18H2,1-2H3,(H,35,37)
InChIKeyOQOYBSWSCHSZAZ-UHFFFAOYSA-N
XLogP5.98
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
2-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168279205
2-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridin-7-amine
CID 168285406
4-[3-[5-Methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]morpholine
CID 168288567
3-[8-Amino-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538698
US10266548, Example 2-53-1
CID 71554229
US10266548, Example 24-6
CID 89488589
1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-8-amine
CID 118102238
1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 118102239
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyrazin-8-amine
CID 118102245
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-8-amine
CID 118102248

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137036903) is 4-[[5-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-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-[2-(azetidin-1-yl)ethoxy]-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(OCCN5CCC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is OQOYBSWSCHSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4/c1-41-21-8-7-20(28(15-21)42-2)18-39-19-27-31(32(39)40)26(16-25(36-27)30-23(33)5-3-6-24(30)34)37-29-10-9-22(17-35-29)43-14-13-38-11-4-12-38/h3,5-10,15-17,19,40H,4,11-14,18H2,1-2H3,(H,35,37).
What are the key properties of 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 587.63 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(azetidin-1-yl)ethoxy]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137036903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).