3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide

C35H46F3N7O6S — CID 143993256

IUPAC3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(C(=O)N[C@H](C)C4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C35H46F3N7O6S/c1-22(23-6-10-26(11-7-23)45-14-16-51-17-15-45)41-33(46)24-9-13-29(31(18-24)50-4)42-34-40-21-28(35(36,37)38)32(43-34)39-20-25-8-12-27(49-3)19-30(25)44(2)52(5,47)48/h8-9,12-13,18-19,21-23,26H,6-7,10-11,14-17,20H2,1-5H3,(H,41,46)(H2,39,40,42,43)/t22-,23?,26?/m1/s1
InChIKeyHQLMIWIUVYCVQN-SVRAFRINSA-N
MW749.86 g/mol
LogP5.27
Rot. Bonds13

About 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide

3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide (PubChem CID 143993256) has the molecular formula C35H46F3N7O6S and a molecular weight of 749.86 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide
PubChem CID143993256
Molecular FormulaC35H46F3N7O6S
Molecular Weight749.86 g/mol
Exact Mass749.32
IUPAC Name3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(C(=O)N[C@H](C)C4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C35H46F3N7O6S/c1-22(23-6-10-26(11-7-23)45-14-16-51-17-15-45)41-33(46)24-9-13-29(31(18-24)50-4)42-34-40-21-28(35(36,37)38)32(43-34)39-20-25-8-12-27(49-3)19-30(25)44(2)52(5,47)48/h8-9,12-13,18-19,21-23,26H,6-7,10-11,14-17,20H2,1-5H3,(H,41,46)(H2,39,40,42,43)/t22-,23?,26?/m1/s1
InChIKeyHQLMIWIUVYCVQN-SVRAFRINSA-N
XLogP5.27
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide (CID 143993256) is 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide is COc1ccc(CNc2nc(Nc3ccc(C(=O)N[C@H](C)C4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide?
The InChIKey is HQLMIWIUVYCVQN-SVRAFRINSA-N. The full InChI is InChI=1S/C35H46F3N7O6S/c1-22(23-6-10-26(11-7-23)45-14-16-51-17-15-45)41-33(46)24-9-13-29(31(18-24)50-4)42-34-40-21-28(35(36,37)38)32(43-34)39-20-25-8-12-27(49-3)19-30(25)44(2)52(5,47)48/h8-9,12-13,18-19,21-23,26H,6-7,10-11,14-17,20H2,1-5H3,(H,41,46)(H2,39,40,42,43)/t22-,23?,26?/m1/s1.
What are the key properties of 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide?
3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide has a molecular weight of 749.86 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(1R)-1-(4-morpholin-4-ylcyclohexyl)ethyl]benzamide is sourced from PubChem (CID 143993256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).