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

C33H42F3N7O6S — CID 46206683

IUPAC3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H42F3N7O6S/c1-42(50(4,45)46)28-18-25(47-2)11-5-22(28)19-37-30-26(33(34,35)36)20-38-32(41-30)40-27-12-6-21(17-29(27)48-3)31(44)39-23-7-9-24(10-8-23)43-13-15-49-16-14-43/h5-6,11-12,17-18,20,23-24H,7-10,13-16,19H2,1-4H3,(H,39,44)(H2,37,38,40,41)
InChIKeyGOHUUUOLODNDBC-UHFFFAOYSA-N
MW721.80 g/mol
LogP4.64
Rot. Bonds12

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

3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (PubChem CID 46206683) has the molecular formula C33H42F3N7O6S and a molecular weight of 721.80 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-(4-morpholin-4-ylcyclohexyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
PubChem CID46206683
Molecular FormulaC33H42F3N7O6S
Molecular Weight721.80 g/mol
Exact Mass721.29
IUPAC Name3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H42F3N7O6S/c1-42(50(4,45)46)28-18-25(47-2)11-5-22(28)19-37-30-26(33(34,35)36)20-38-32(41-30)40-27-12-6-21(17-29(27)48-3)31(44)39-23-7-9-24(10-8-23)43-13-15-49-16-14-43/h5-6,11-12,17-18,20,23-24H,7-10,13-16,19H2,1-4H3,(H,39,44)(H2,37,38,40,41)
InChIKeyGOHUUUOLODNDBC-UHFFFAOYSA-N
XLogP4.64
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(4-morpholin-4-ylcyclohexyl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide (CID 46206683) is 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)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-(4-morpholin-4-ylcyclohexyl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide is COc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCC(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-(4-morpholin-4-ylcyclohexyl)benzamide?
The InChIKey is GOHUUUOLODNDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O6S/c1-42(50(4,45)46)28-18-25(47-2)11-5-22(28)19-37-30-26(33(34,35)36)20-38-32(41-30)40-27-12-6-21(17-29(27)48-3)31(44)39-23-7-9-24(10-8-23)43-13-15-49-16-14-43/h5-6,11-12,17-18,20,23-24H,7-10,13-16,19H2,1-4H3,(H,39,44)(H2,37,38,40,41).
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-(4-morpholin-4-ylcyclohexyl)benzamide?
3-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide has a molecular weight of 721.80 g/mol, XLogP of 4.64, 12 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-(4-morpholin-4-ylcyclohexyl)benzamide is sourced from PubChem (CID 46206683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).