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

C28H21N7O — CID 67501199

IUPAC2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESCC(C)c1nn(-c2ccc(C#N)c(Nc3ccon3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C28H21N7O/c1-17(2)27-26-22(20-13-18-5-3-4-6-23(18)31-16-20)9-11-30-28(26)35(33-27)21-8-7-19(15-29)24(14-21)32-25-10-12-36-34-25/h3-14,16-17H,1-2H3,(H,32,34)
InChIKeyKLAMTWQAIZIDRH-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.36
Rot. Bonds5

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

2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile (PubChem CID 67501199) has the molecular formula C28H21N7O and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
PubChem CID67501199
Molecular FormulaC28H21N7O
Molecular Weight471.52 g/mol
Exact Mass471.18
IUPAC Name2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESCC(C)c1nn(-c2ccc(C#N)c(Nc3ccon3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C28H21N7O/c1-17(2)27-26-22(20-13-18-5-3-4-6-23(18)31-16-20)9-11-30-28(26)35(33-27)21-8-7-19(15-29)24(14-21)32-25-10-12-36-34-25/h3-14,16-17H,1-2H3,(H,32,34)
InChIKeyKLAMTWQAIZIDRH-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)-4-(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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-3-ylamino)-4-(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)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile (CID 67501199) is 2-(1,2-oxazol-3-ylamino)-4-(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)-4-(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)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile is CC(C)c1nn(-c2ccc(C#N)c(Nc3ccon3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
The InChIKey is KLAMTWQAIZIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O/c1-17(2)27-26-22(20-13-18-5-3-4-6-23(18)31-16-20)9-11-30-28(26)35(33-27)21-8-7-19(15-29)24(14-21)32-25-10-12-36-34-25/h3-14,16-17H,1-2H3,(H,32,34).
What are the key properties of 2-(1,2-oxazol-3-ylamino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile?
2-(1,2-oxazol-3-ylamino)-4-(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)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 67501199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).