N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C36H47F3N6O5S — CID 58506259

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C36H47F3N6O5S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43)/t23-,24+,27?,28?
InChIKeyMIAXPQPBBDEACZ-SIQOOTDXSA-N
MW732.87 g/mol
LogP5.89
Rot. Bonds11

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506259) has the molecular formula C36H47F3N6O5S and a molecular weight of 732.87 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506259
Molecular FormulaC36H47F3N6O5S
Molecular Weight732.87 g/mol
Exact Mass732.33
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C36H47F3N6O5S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43)/t23-,24+,27?,28?
InChIKeyMIAXPQPBBDEACZ-SIQOOTDXSA-N
XLogP5.89
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Gne-7915
CID 58539171
2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 122705989
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76317731
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
[2-Fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539095
(4-(5-Fluoro-4-(methylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)(morpholino)methanone
CID 58539146
(2-Fluoro-3-methoxy-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 58539237

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506259) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MIAXPQPBBDEACZ-SIQOOTDXSA-N. The full InChI is InChI=1S/C36H47F3N6O5S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43)/t23-,24+,27?,28?.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 732.87 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).