2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol

C31H29ClFN5O3 — CID 137151104

IUPAC2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Nc4ccc(N5CCCC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C31H29ClFN5O3/c1-40-21-10-8-19(27(14-21)41-2)17-38-18-26-30(31(38)39)25(15-24(35-26)29-22(32)6-5-7-23(29)33)36-28-11-9-20(16-34-28)37-12-3-4-13-37/h5-11,14-16,18,39H,3-4,12-13,17H2,1-2H3,(H,34,36)
InChIKeyPNQFRBCTXBDXLO-UHFFFAOYSA-N
MW574.06 g/mol
LogP7.01
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137151104) has the molecular formula C31H29ClFN5O3 and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137151104
Molecular FormulaC31H29ClFN5O3
Molecular Weight574.06 g/mol
Exact Mass573.19
IUPAC Name2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Nc4ccc(N5CCCC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C31H29ClFN5O3/c1-40-21-10-8-19(27(14-21)41-2)17-38-18-26-30(31(38)39)25(15-24(35-26)29-22(32)6-5-7-23(29)33)36-28-11-9-20(16-34-28)37-12-3-4-13-37/h5-11,14-16,18,39H,3-4,12-13,17H2,1-2H3,(H,34,36)
InChIKeyPNQFRBCTXBDXLO-UHFFFAOYSA-N
XLogP7.01
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(S)-1-(2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)-N-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 135281262
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-[5-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]-N-methylpyrrolidin-3-amine
CID 135281235
3-[[4-[4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]pyrimidin-2-yl]amino]propan-1-ol
CID 135281281
(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(4-fluorophenyl)methyl]pyrrolidin-3-amine
CID 135281319
4-[4-[2-(5-Chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 135281892
N-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-amine
CID 135334885
(3S)-N-benzyl-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-amine
CID 135334912
(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 135334936
4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(3-fluorophenyl)methyl]cyclohexane-1,4-diamine
CID 135334937
2-(5-chloro-2,4-dimethoxyphenyl)-N-[(1S,5R)-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]imidazo[1,2-a]pyridin-7-amine
CID 135334943
(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-(1-pyridin-4-ylethyl)pyrrolidin-3-amine
CID 135334999

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137151104) is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4Cl)cc(Nc4ccc(N5CCCC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is PNQFRBCTXBDXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3/c1-40-21-10-8-19(27(14-21)41-2)17-38-18-26-30(31(38)39)25(15-24(35-26)29-22(32)6-5-7-23(29)33)36-28-11-9-20(16-34-28)37-12-3-4-13-37/h5-11,14-16,18,39H,3-4,12-13,17H2,1-2H3,(H,34,36).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol?
2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 574.06 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137151104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).