[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C27H27F2N5O2 — CID 137156252

IUPAC[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-16(2)33-10-12-34(13-11-33)27(36)17-6-8-18(9-7-17)31-22-14-21(24-19(28)4-3-5-20(24)29)32-23-15-30-26(35)25(22)23/h3-9,14-16,30-31,35H,10-13H2,1-2H3
InChIKeyZMWUMYYKGRTZQV-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.12
Rot. Bonds5

About [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 137156252) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID137156252
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-16(2)33-10-12-34(13-11-33)27(36)17-6-8-18(9-7-17)31-22-14-21(24-19(28)4-3-5-20(24)29)32-23-15-30-26(35)25(22)23/h3-9,14-16,30-31,35H,10-13H2,1-2H3
InChIKeyZMWUMYYKGRTZQV-UHFFFAOYSA-N
XLogP5.12
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137047813
4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137160920
4-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,2-dimethylmorpholin-3-one
CID 137060956
4-amino-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137083284
2-(4-benzoylpiperazin-1-yl)-N-(4-fluorophenyl)propanamide
CID 18082983
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166035773
2-(2,6-difluorophenyl)-4-(4-ethylanilino)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137019000
2-(2,6-difluorophenyl)-7,7-dihydroxy-4-[4-(2,2,5,5-tetrahydroxypyrrolidine-1-carbonyl)anilino]-6H-pyrrolo[3,4-b]pyridin-5-one
CID 142425404
[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10476655
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
CID 137071465
1-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 43797171
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 137156252) is [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)CC1.
What is the InChIKey of [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZMWUMYYKGRTZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-16(2)33-10-12-34(13-11-33)27(36)17-6-8-18(9-7-17)31-22-14-21(24-19(28)4-3-5-20(24)29)32-23-15-30-26(35)25(22)23/h3-9,14-16,30-31,35H,10-13H2,1-2H3.
What are the key properties of [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 491.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 137156252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).