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

C32H31F2N5O4 — CID 137071494

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCOCC5C)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O4/c1-19-18-43-12-11-39(19)21-8-10-29(35-15-21)37-26-14-25(30-23(33)5-4-6-24(30)34)36-27-17-38(32(40)31(26)27)16-20-7-9-22(41-2)13-28(20)42-3/h4-10,13-15,17,19,40H,11-12,16,18H2,1-3H3,(H,35,37)
InChIKeyQXEWQERBEDEADK-UHFFFAOYSA-N
MW587.63 g/mol
LogP6.12
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137071494) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137071494
Molecular FormulaC32H31F2N5O4
Molecular Weight587.63 g/mol
Exact Mass587.23
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCOCC5C)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C32H31F2N5O4/c1-19-18-43-12-11-39(19)21-8-10-29(35-15-21)37-26-14-25(30-23(33)5-4-6-24(30)34)36-27-17-38(32(40)31(26)27)16-20-7-9-22(41-2)13-28(20)42-3/h4-10,13-15,17,19,40H,11-12,16,18H2,1-3H3,(H,35,37)
InChIKeyQXEWQERBEDEADK-UHFFFAOYSA-N
XLogP6.12
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137103571
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137099041
6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 137084034
2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137047573
4-chloro-2-[2,6-difluoro-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129065259
4-chloro-2-(2,6-difluoro-4-methylphenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137060658
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 137078325
4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137031394
2-(2,6-difluorophenyl)-4-[[5-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137152798
2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 137022467
2-(2-fluoro-6-methoxyphenyl)-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164883062

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137071494) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCOCC5C)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is QXEWQERBEDEADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4/c1-19-18-43-12-11-39(19)21-8-10-29(35-15-21)37-26-14-25(30-23(33)5-4-6-24(30)34)36-27-17-38(32(40)31(26)27)16-20-7-9-22(41-2)13-28(20)42-3/h4-10,13-15,17,19,40H,11-12,16,18H2,1-3H3,(H,35,37).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 587.63 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137071494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).