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

C37H41F2N5O3 — CID 137072514

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCCCC1CCC(C)N(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4cn(Cc5ccc(OC)cc5OC)c(O)c34)nc2)C1C
InChIInChI=1S/C37H41F2N5O3/c1-6-8-24-12-11-22(2)44(23(24)3)26-14-16-34(40-19-26)42-31-18-30(35-28(38)9-7-10-29(35)39)41-32-21-43(37(45)36(31)32)20-25-13-15-27(46-4)17-33(25)47-5/h7,9-10,13-19,21-24,45H,6,8,11-12,20H2,1-5H3,(H,40,42)
InChIKeyVJRCPPVRBUMTMY-UHFFFAOYSA-N
MW641.76 g/mol
LogP8.68
Rot. Bonds10

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137072514) has the molecular formula C37H41F2N5O3 and a molecular weight of 641.76 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-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-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137072514
Molecular FormulaC37H41F2N5O3
Molecular Weight641.76 g/mol
Exact Mass641.32
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
SMILESCCCC1CCC(C)N(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4cn(Cc5ccc(OC)cc5OC)c(O)c34)nc2)C1C
InChIInChI=1S/C37H41F2N5O3/c1-6-8-24-12-11-22(2)44(23(24)3)26-14-16-34(40-19-26)42-31-18-30(35-28(38)9-7-10-29(35)39)41-32-21-43(37(45)36(31)32)20-25-13-15-27(46-4)17-33(25)47-5/h7,9-10,13-19,21-24,45H,6,8,11-12,20H2,1-5H3,(H,40,42)
InChIKeyVJRCPPVRBUMTMY-UHFFFAOYSA-N
XLogP8.68
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
3-Methoxy-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401390
US11420968, Example F42
CID 156069920
2-[7-(4-Cyclopentylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenol
CID 168271601
N-benzyl-7-(4-cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 168271709
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
2-[7-(4-Cyclopentylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenol
CID 168279230
2-(2,4-Dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 168280164
2-(2,4-Dimethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168285327
4-[[2-(2,4-Dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine
CID 168287615
4-[3-[5-Methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]morpholine
CID 168288567

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-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-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol (CID 137072514) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-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-(2,6-dimethyl-3-propylpiperidin-1-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-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is CCCC1CCC(C)N(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4cn(Cc5ccc(OC)cc5OC)c(O)c34)nc2)C1C.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is VJRCPPVRBUMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N5O3/c1-6-8-24-12-11-22(2)44(23(24)3)26-14-16-34(40-19-26)42-31-18-30(35-28(38)9-7-10-29(35)39)41-32-21-43(37(45)36(31)32)20-25-13-15-27(46-4)17-33(25)47-5/h7,9-10,13-19,21-24,45H,6,8,11-12,20H2,1-5H3,(H,40,42).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 641.76 g/mol, XLogP of 8.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2,6-dimethyl-3-propylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137072514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).