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

C29H36F3N7O5S — CID 46202778

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O5S/c1-19-5-6-21(24(15-19)38(2)45(4,41)42)17-34-26-22(29(30,31)32)18-35-28(37-26)36-23-8-7-20(16-25(23)43-3)27(40)33-9-10-39-11-13-44-14-12-39/h5-8,15-16,18H,9-14,17H2,1-4H3,(H,33,40)(H2,34,35,36,37)
InChIKeyGCADHHPEUQODMU-UHFFFAOYSA-N
MW651.71 g/mol
LogP3.63
Rot. Bonds12

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46202778) has the molecular formula C29H36F3N7O5S and a molecular weight of 651.71 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-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID46202778
Molecular FormulaC29H36F3N7O5S
Molecular Weight651.71 g/mol
Exact Mass651.25
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O5S/c1-19-5-6-21(24(15-19)38(2)45(4,41)42)17-34-26-22(29(30,31)32)18-35-28(37-26)36-23-8-7-20(16-25(23)43-3)27(40)33-9-10-39-11-13-44-14-12-39/h5-8,15-16,18H,9-14,17H2,1-4H3,(H,33,40)(H2,34,35,36,37)
InChIKeyGCADHHPEUQODMU-UHFFFAOYSA-N
XLogP3.63
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 46202778) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(C(=O)NCCN2CCOCC2)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-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is GCADHHPEUQODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O5S/c1-19-5-6-21(24(15-19)38(2)45(4,41)42)17-34-26-22(29(30,31)32)18-35-28(37-26)36-23-8-7-20(16-25(23)43-3)27(40)33-9-10-39-11-13-44-14-12-39/h5-8,15-16,18H,9-14,17H2,1-4H3,(H,33,40)(H2,34,35,36,37).
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-(2-morpholin-4-ylethyl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 651.71 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46202778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).