3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H42F3N7O4S — CID 91410348

IUPAC3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(C(N)C2CCCCC2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42F3N7O4S/c1-37-14-12-19(13-15-37)38(2)27(40)18-10-11-24(43-4)22(16-18)35-28-34-17-21(29(30,31)32)26(36-28)25(33)20-8-6-7-9-23(20)39(3)44(5,41)42/h10-11,16-17,19-20,23,25H,6-9,12-15,33H2,1-5H3,(H,34,35,36)
InChIKeyYTKODVWJBMZPBK-UHFFFAOYSA-N
MW641.76 g/mol
LogP3.86
Rot. Bonds9

About 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 91410348) has the molecular formula C29H42F3N7O4S and a molecular weight of 641.76 g/mol. Its IUPAC name is 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID91410348
Molecular FormulaC29H42F3N7O4S
Molecular Weight641.76 g/mol
Exact Mass641.30
IUPAC Name3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(C(N)C2CCCCC2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42F3N7O4S/c1-37-14-12-19(13-15-37)38(2)27(40)18-10-11-24(43-4)22(16-18)35-28-34-17-21(29(30,31)32)26(36-28)25(33)20-8-6-7-9-23(20)39(3)44(5,41)42/h10-11,16-17,19-20,23,25H,6-9,12-15,33H2,1-5H3,(H,34,35,36)
InChIKeyYTKODVWJBMZPBK-UHFFFAOYSA-N
XLogP3.86
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1R,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46916627
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081
methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidine-4-carboxamide
CID 159092387
4-methoxy-3-[[4-[[(1S,2S)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58286687
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 161406433
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 123190970
2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
N-[(1S,2S)-2-[[2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286626
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 91410348) is 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is COc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(C(N)C2CCCCC2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YTKODVWJBMZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N7O4S/c1-37-14-12-19(13-15-37)38(2)27(40)18-10-11-24(43-4)22(16-18)35-28-34-17-21(29(30,31)32)26(36-28)25(33)20-8-6-7-9-23(20)39(3)44(5,41)42/h10-11,16-17,19-20,23,25H,6-9,12-15,33H2,1-5H3,(H,34,35,36).
What are the key properties of 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 641.76 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 91410348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).