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

C19H20N8O2 — CID 11710888

IUPAC3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC(C)C)c1C#N
InChIInChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
InChIKeyVXWYKMMJKQFNRP-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.04
Rot. Bonds6

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

3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 11710888) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
PubChem CID11710888
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC(C)C)c1C#N
InChIInChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
InChIKeyVXWYKMMJKQFNRP-UHFFFAOYSA-N
XLogP3.04
TPSA154.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11668884
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
2-[[5-Chloro-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]amino]benzamide
CID 25122000
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
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 58928527
3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide
CID 59381036

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (CID 11710888) is 3-[[2-amino-5-cyano-6-(propan-2-ylamino)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-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC(C)C)c1C#N.
What is the InChIKey of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is VXWYKMMJKQFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26).
What are the key properties of 3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
3-[[2-amino-5-cyano-6-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 392.42 g/mol, XLogP of 3.04, 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-(propan-2-ylamino)pyrimidin-4-yl]amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 11710888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).