2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile

C28H21N7O — CID 131734925

IUPAC2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESCC(C)c1nn(-c2cccc(C#N)c2Nc2ccon2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C28H21N7O/c1-17(2)26-25-21(20-14-18-6-3-4-8-22(18)31-16-20)10-12-30-28(25)35(33-26)23-9-5-7-19(15-29)27(23)32-24-11-13-36-34-24/h3-14,16-17H,1-2H3,(H,32,34)
InChIKeyKRPAFUNPCPMZIR-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.36
Rot. Bonds5

About 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile

2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile (PubChem CID 131734925) has the molecular formula C28H21N7O and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
PubChem CID131734925
Molecular FormulaC28H21N7O
Molecular Weight471.52 g/mol
Exact Mass471.18
IUPAC Name2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESCC(C)c1nn(-c2cccc(C#N)c2Nc2ccon2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C28H21N7O/c1-17(2)26-25-21(20-14-18-6-3-4-8-22(18)31-16-20)10-12-30-28(25)35(33-26)23-9-5-7-19(15-29)27(23)32-24-11-13-36-34-24/h3-14,16-17H,1-2H3,(H,32,34)
InChIKeyKRPAFUNPCPMZIR-UHFFFAOYSA-N
XLogP6.36
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(9-benzyl-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)-1,2-oxazol-3-amine
CID 68272101
2-[[6-(1,2-Oxazol-3-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914275
1-[4-[3-(5-Methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
CID 57805506
4-{3-isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-(isoxazol-3-ylamino)benzonitrile
CID 67501199
4-{3-Isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-(isoxazol-3-ylamino)benzamide
CID 67501829
N-[1-[(2-aminophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-3-amine
CID 68376707
5-methyl-N-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]-1,2-oxazol-3-amine
CID 70913750
1-[4-[3-(5-Methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine
CID 91601944
N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
CID 134307181
N-(7-methoxy-2,3-diphenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine
CID 134307684
N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
CID 134307961
N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine
CID 134307962

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile (CID 131734925) is 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile is CC(C)c1nn(-c2cccc(C#N)c2Nc2ccon2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
The InChIKey is KRPAFUNPCPMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O/c1-17(2)26-25-21(20-14-18-6-3-4-8-22(18)31-16-20)10-12-30-28(25)35(33-26)23-9-5-7-19(15-29)27(23)32-24-11-13-36-34-24/h3-14,16-17H,1-2H3,(H,32,34).
What are the key properties of 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile has a molecular weight of 471.52 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-3-ylamino)-3-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 131734925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).