3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide

C33H44F3N7O4S — CID 46204712

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N(C)C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H44F3N7O4S/c1-20(2)42(4)25-13-11-24(12-14-25)39-31(44)22-10-15-27(29(17-22)47-6)40-32-38-19-26(33(34,35)36)30(41-32)37-18-23-9-8-21(3)16-28(23)43(5)48(7,45)46/h8-10,15-17,19-20,24-25H,11-14,18H2,1-7H3,(H,39,44)(H2,37,38,40,41)
InChIKeyQJXZOQIBFAZCOQ-UHFFFAOYSA-N
MW691.82 g/mol
LogP5.95
Rot. Bonds12

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide (PubChem CID 46204712) has the molecular formula C33H44F3N7O4S and a molecular weight of 691.82 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide
PubChem CID46204712
Molecular FormulaC33H44F3N7O4S
Molecular Weight691.82 g/mol
Exact Mass691.31
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N(C)C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H44F3N7O4S/c1-20(2)42(4)25-13-11-24(12-14-25)39-31(44)22-10-15-27(29(17-22)47-6)40-32-38-19-26(33(34,35)36)30(41-32)37-18-23-9-8-21(3)16-28(23)43(5)48(7,45)46/h8-10,15-17,19-20,24-25H,11-14,18H2,1-7H3,(H,39,44)(H2,37,38,40,41)
InChIKeyQJXZOQIBFAZCOQ-UHFFFAOYSA-N
XLogP5.95
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide (CID 46204712) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide is COc1cc(C(=O)NC2CCC(N(C)C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide?
The InChIKey is QJXZOQIBFAZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O4S/c1-20(2)42(4)25-13-11-24(12-14-25)39-31(44)22-10-15-27(29(17-22)47-6)40-32-38-19-26(33(34,35)36)30(41-32)37-18-23-9-8-21(3)16-28(23)43(5)48(7,45)46/h8-10,15-17,19-20,24-25H,11-14,18H2,1-7H3,(H,39,44)(H2,37,38,40,41).
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide has a molecular weight of 691.82 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide is sourced from PubChem (CID 46204712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).