N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C48H38F6N12O3S2 — CID 157274772

IUPACN-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCSc1cc(-c2cncnc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(S(C)=O)ncn1
InChIInChI=1S/C24H19F3N6O2S.C24H19F3N6OS/c1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(36(2)35)30-13-29-20;1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(35-2)30-13-29-20/h3-13H,1-2H3,(H,32,34)(H,28,31,33);3-13H,1-2H3,(H,32,34)(H,28,31,33)
InChIKeyAYYULMIIQJAQPL-UHFFFAOYSA-N
MW1009.03 g/mol
LogP10.97
Rot. Bonds12

About N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 157274772) has the molecular formula C48H38F6N12O3S2 and a molecular weight of 1009.03 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID157274772
Molecular FormulaC48H38F6N12O3S2
Molecular Weight1009.03 g/mol
Exact Mass1008.25
IUPAC NameN-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCSc1cc(-c2cncnc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(S(C)=O)ncn1
InChIInChI=1S/C24H19F3N6O2S.C24H19F3N6OS/c1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(36(2)35)30-13-29-20;1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(35-2)30-13-29-20/h3-13H,1-2H3,(H,32,34)(H,28,31,33);3-13H,1-2H3,(H,32,34)(H,28,31,33)
InChIKeyAYYULMIIQJAQPL-UHFFFAOYSA-N
XLogP10.97
TPSA202.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.03
LogP ≤ 510.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfonylbenzamide
CID 25113984
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(methylsulfonimidoyl)benzamide
CID 156015466
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfinylbenzamide
CID 156017832
4-(N,S-dimethylsulfonimidoyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 156019795
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfanyl)benzamide
CID 11511354
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfonyl)benzamide
CID 11548024
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfinyl)benzamide
CID 11556285
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide
CID 11563653
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfanyl)benzamide
CID 11664261
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfonyl)pyridine-3-carboxamide
CID 11677939
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethylsulfinyl)benzamide
CID 11698935
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfinyl)pyridine-3-carboxamide
CID 11720238

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 157274772) is N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CSc1cc(-c2cncnc2Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncncc1-c1cc(S(C)=O)ncn1.
What is the InChIKey of N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AYYULMIIQJAQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S.C24H19F3N6OS/c1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(36(2)35)30-13-29-20;1-14-6-7-17(32-23(34)15-4-3-5-16(8-15)24(25,26)27)9-19(14)33-22-18(11-28-12-31-22)20-10-21(35-2)30-13-29-20/h3-13H,1-2H3,(H,32,34)(H,28,31,33);3-13H,1-2H3,(H,32,34)(H,28,31,33).
What are the key properties of N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1009.03 g/mol, XLogP of 10.97, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-(6-methylsulfanylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[5-(6-methylsulfinylpyrimidin-4-yl)pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157274772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).