3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

C21H22N8O2 — CID 11668884

IUPAC3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N
InChIInChI=1S/C21H22N8O2/c1-12-6-7-13(20(30)26-17-8-9-31-29-17)10-16(12)25-19-15(11-22)18(27-21(23)28-19)24-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,26,29,30)(H4,23,24,25,27,28)
InChIKeyNVOVOGZPCHXJBQ-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.58
Rot. Bonds6

About 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 11668884) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
PubChem CID11668884
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N
InChIInChI=1S/C21H22N8O2/c1-12-6-7-13(20(30)26-17-8-9-31-29-17)10-16(12)25-19-15(11-22)18(27-21(23)28-19)24-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,26,29,30)(H4,23,24,25,27,28)
InChIKeyNVOVOGZPCHXJBQ-UHFFFAOYSA-N
XLogP3.58
TPSA154.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide 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

3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11660832
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11235063
5-(ethylamino)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52944121
US9579320, Example 455
CID 59199652
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 10207653
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11553706
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[4-(methylamino)-1,3,5-triazin-2-yl]carbamoyl]amino]benzamide
CID 58826489
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide
CID 58826537
5-methyl-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-4-carboxamide
CID 59735105
2-(2-Aminopropylamino)-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide
CID 67002561
3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 89045096

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (CID 11668884) is 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N.
What is the InChIKey of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is NVOVOGZPCHXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12-6-7-13(20(30)26-17-8-9-31-29-17)10-16(12)25-19-15(11-22)18(27-21(23)28-19)24-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,26,29,30)(H4,23,24,25,27,28).
What are the key properties of 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 418.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 11668884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).