3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide

C23H19F3N6O3 — CID 175758079

IUPAC3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
SMILESCc1cnc(Nc2ccc(C(N)=O)c(C(F)(F)F)c2C2CC2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H19F3N6O3/c1-10-9-28-21(32-20(10)29-12-4-7-16-15(8-12)31-22(34)35-16)30-14-6-5-13(19(27)33)18(23(24,25)26)17(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30,32)
InChIKeyVIYDRFOWNHQAFG-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.70
Rot. Bonds6

About 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide

3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide (PubChem CID 175758079) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
PubChem CID175758079
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
SMILESCc1cnc(Nc2ccc(C(N)=O)c(C(F)(F)F)c2C2CC2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H19F3N6O3/c1-10-9-28-21(32-20(10)29-12-4-7-16-15(8-12)31-22(34)35-16)30-14-6-5-13(19(27)33)18(23(24,25)26)17(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30,32)
InChIKeyVIYDRFOWNHQAFG-UHFFFAOYSA-N
XLogP4.70
TPSA138.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(2,3-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46850954
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930
5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56652674
N-cyclobutyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 66659906
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide (CID 175758079) is 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide is Cc1cnc(Nc2ccc(C(N)=O)c(C(F)(F)F)c2C2CC2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
The InChIKey is VIYDRFOWNHQAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-10-9-28-21(32-20(10)29-12-4-7-16-15(8-12)31-22(34)35-16)30-14-6-5-13(19(27)33)18(23(24,25)26)17(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30,32).
What are the key properties of 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide?
3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide has a molecular weight of 484.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 175758079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).