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

C34H34F4N6O3 — CID 137069165

IUPAC2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,20,39,45H,10-15,19H2,1-2H3,(H,40,42)
InChIKeyZXCAPNBZHAXOAT-UHFFFAOYSA-N
MW650.68 g/mol
LogP7.03
Rot. Bonds11

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

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137069165) has the molecular formula C34H34F4N6O3 and a molecular weight of 650.68 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137069165
Molecular FormulaC34H34F4N6O3
Molecular Weight650.68 g/mol
Exact Mass650.26
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,20,39,45H,10-15,19H2,1-2H3,(H,40,42)
InChIKeyZXCAPNBZHAXOAT-UHFFFAOYSA-N
XLogP7.03
TPSA96.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
4-[(2,4-Dimethoxyphenyl)methyl]-2-piperazin-1-ylpyrido[3,2-d]pyrimidine
CID 155556168
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-(2,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168274048
2-(4-Methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168276718
2-(2,4-Dimethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
CID 168285327
4-[3-[5-Methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]morpholine
CID 168288567
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-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102243

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137069165) is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(NCCN5CCC(F)(F)CC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is ZXCAPNBZHAXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O3/c1-46-23-8-6-21(29(16-23)47-2)19-44-20-28-32(33(44)45)27(17-26(41-28)31-24(35)4-3-5-25(31)36)42-30-9-7-22(18-40-30)39-12-15-43-13-10-34(37,38)11-14-43/h3-9,16-18,20,39,45H,10-15,19H2,1-2H3,(H,40,42).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 650.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137069165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).