4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C29H23F2N5O3 — CID 122520195

IUPAC4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(-n4ccc5ccc(N)nc54)c3C2=O)c(OC)c1
InChIInChI=1S/C29H23F2N5O3/c1-38-18-8-6-17(24(12-18)39-2)14-35-15-22-27(29(35)37)23(36-11-10-16-7-9-25(32)34-28(16)36)13-21(33-22)26-19(30)4-3-5-20(26)31/h3-13H,14-15H2,1-2H3,(H2,32,34)
InChIKeyZOIHLOFNRKZBDK-UHFFFAOYSA-N
MW527.53 g/mol
LogP5.12
Rot. Bonds6

About 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122520195) has the molecular formula C29H23F2N5O3 and a molecular weight of 527.53 g/mol. Its IUPAC name is 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID122520195
Molecular FormulaC29H23F2N5O3
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(-n4ccc5ccc(N)nc54)c3C2=O)c(OC)c1
InChIInChI=1S/C29H23F2N5O3/c1-38-18-8-6-17(24(12-18)39-2)14-35-15-22-27(29(35)37)23(36-11-10-16-7-9-25(32)34-28(16)36)13-21(33-22)26-19(30)4-3-5-20(26)31/h3-13H,14-15H2,1-2H3,(H2,32,34)
InChIKeyZOIHLOFNRKZBDK-UHFFFAOYSA-N
XLogP5.12
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347818
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
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
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913422
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348222
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122526103
6-amino-N-ethylpyridine-3-carboxamide;4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide;6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide
CID 159218450
4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 145146734

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 122520195) is 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(-n4ccc5ccc(N)nc54)c3C2=O)c(OC)c1.
What is the InChIKey of 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZOIHLOFNRKZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O3/c1-38-18-8-6-17(24(12-18)39-2)14-35-15-22-27(29(35)37)23(36-11-10-16-7-9-25(32)34-28(16)36)13-21(33-22)26-19(30)4-3-5-20(26)31/h3-13H,14-15H2,1-2H3,(H2,32,34).
What are the key properties of 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 527.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122520195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).