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

C29H36F3N7O4S — CID 46203110

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O4S/c1-18-8-9-20(24(13-18)39(3)44(5,41)42)15-33-26-22(29(30,31)32)16-34-28(37-26)36-23-11-10-19(14-25(23)43-4)27(40)35-21-7-6-12-38(2)17-21/h8-11,13-14,16,21H,6-7,12,15,17H2,1-5H3,(H,35,40)(H2,33,34,36,37)
InChIKeyUIFAOEFAQIWADQ-UHFFFAOYSA-N
MW635.71 g/mol
LogP4.39
Rot. Bonds10

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide (PubChem CID 46203110) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 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-(1-methylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
PubChem CID46203110
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O4S/c1-18-8-9-20(24(13-18)39(3)44(5,41)42)15-33-26-22(29(30,31)32)16-34-28(37-26)36-23-11-10-19(14-25(23)43-4)27(40)35-21-7-6-12-38(2)17-21/h8-11,13-14,16,21H,6-7,12,15,17H2,1-5H3,(H,35,40)(H2,33,34,36,37)
InChIKeyUIFAOEFAQIWADQ-UHFFFAOYSA-N
XLogP4.39
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.39
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-(1-methylpiperidin-3-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide (CID 46203110) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)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-(1-methylpiperidin-3-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide is COc1cc(C(=O)NC2CCCN(C)C2)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-(1-methylpiperidin-3-yl)benzamide?
The InChIKey is UIFAOEFAQIWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-18-8-9-20(24(13-18)39(3)44(5,41)42)15-33-26-22(29(30,31)32)16-34-28(37-26)36-23-11-10-19(14-25(23)43-4)27(40)35-21-7-6-12-38(2)17-21/h8-11,13-14,16,21H,6-7,12,15,17H2,1-5H3,(H,35,40)(H2,33,34,36,37).
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-(1-methylpiperidin-3-yl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide has a molecular weight of 635.71 g/mol, XLogP of 4.39, 10 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-(1-methylpiperidin-3-yl)benzamide is sourced from PubChem (CID 46203110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).