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

C21H21N7O2 — CID 11235063

IUPAC3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIInChI=1S/C21H21N7O2/c1-13-6-7-14(21(29)27-18-8-9-30-28-18)10-17(13)26-20-16(11-22)19(23-12-24-20)25-15-4-2-3-5-15/h6-10,12,15H,2-5H2,1H3,(H,27,28,29)(H2,23,24,25,26)
InChIKeyJLIDQWKTZPUAMJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.00
Rot. Bonds6

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

3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 11235063) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
PubChem CID11235063
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIInChI=1S/C21H21N7O2/c1-13-6-7-14(21(29)27-18-8-9-30-28-18)10-17(13)26-20-16(11-22)19(23-12-24-20)25-15-4-2-3-5-15/h6-10,12,15H,2-5H2,1H3,(H,27,28,29)(H2,23,24,25,26)
InChIKeyJLIDQWKTZPUAMJ-UHFFFAOYSA-N
XLogP4.00
TPSA128.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11660832
3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-methoxy-4-methylbenzamide
CID 11508356
3-{[5-cyano-6-(propylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11522952
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-methoxy-4-methylbenzamide
CID 11617560
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11668884
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
4-(4-Morpholinylamino)benzoic acid
CID 16730109
5-amino-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52943788
5-(ethylamino)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52944121
US9579320, Example 455
CID 59199652
6-[(4-fluorophenyl)methyl-methylamino]-N-(1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 137633848
3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide
CID 89091756

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (CID 11235063) is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N.
What is the InChIKey of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is JLIDQWKTZPUAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-6-7-14(21(29)27-18-8-9-30-28-18)10-17(13)26-20-16(11-22)19(23-12-24-20)25-15-4-2-3-5-15/h6-10,12,15H,2-5H2,1H3,(H,27,28,29)(H2,23,24,25,26).
What are the key properties of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 403.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 11235063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).