3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C22H22ClF3N6O2S — CID 70997238

IUPAC3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)=O)n1
InChIInChI=1S/C22H22ClF3N6O2S/c1-12-4-5-13(19(27)33)8-17(12)30-21-29-11-16(22(24,25)26)20(31-21)28-10-14-6-7-15(23)9-18(14)32(2)35(3)34/h4-9,11H,10H2,1-3H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyIHIARZQZUHJFFG-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.64
Rot. Bonds8

About 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 70997238) has the molecular formula C22H22ClF3N6O2S and a molecular weight of 526.97 g/mol. Its IUPAC name is 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID70997238
Molecular FormulaC22H22ClF3N6O2S
Molecular Weight526.97 g/mol
Exact Mass526.12
IUPAC Name3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)=O)n1
InChIInChI=1S/C22H22ClF3N6O2S/c1-12-4-5-13(19(27)33)8-17(12)30-21-29-11-16(22(24,25)26)20(31-21)28-10-14-6-7-15(23)9-18(14)32(2)35(3)34/h4-9,11H,10H2,1-3H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyIHIARZQZUHJFFG-UHFFFAOYSA-N
XLogP4.64
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993233
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
3-methoxy-N-(2-methoxybutyl)-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993205
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220
4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143813287
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890469
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;formic acid
CID 25117346
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 70997238) is 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)=O)n1.
What is the InChIKey of 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is IHIARZQZUHJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2S/c1-12-4-5-13(19(27)33)8-17(12)30-21-29-11-16(22(24,25)26)20(31-21)28-10-14-6-7-15(23)9-18(14)32(2)35(3)34/h4-9,11H,10H2,1-3H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 526.97 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 70997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).