N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

C25H29F3N6O4S — CID 46202449

IUPACN-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cc(NC(C)=O)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H29F3N6O4S/c1-14-7-8-17(21(9-14)34(4)39(6,36)37)12-29-23-18(25(26,27)28)13-30-24(33-23)32-20-10-15(2)19(31-16(3)35)11-22(20)38-5/h7-11,13H,12H2,1-6H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDKLLUKJKTFRONY-UHFFFAOYSA-N
MW566.61 g/mol
LogP4.83
Rot. Bonds9

About N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide

N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 46202449) has the molecular formula C25H29F3N6O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID46202449
Molecular FormulaC25H29F3N6O4S
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC NameN-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cc(NC(C)=O)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H29F3N6O4S/c1-14-7-8-17(21(9-14)34(4)39(6,36)37)12-29-23-18(25(26,27)28)13-30-24(33-23)32-20-10-15(2)19(31-16(3)35)11-22(20)38-5/h7-11,13H,12H2,1-6H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDKLLUKJKTFRONY-UHFFFAOYSA-N
XLogP4.83
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 46202449) is N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is COc1cc(NC(C)=O)c(C)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is DKLLUKJKTFRONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O4S/c1-14-7-8-17(21(9-14)34(4)39(6,36)37)12-29-23-18(25(26,27)28)13-30-24(33-23)32-20-10-15(2)19(31-16(3)35)11-22(20)38-5/h7-11,13H,12H2,1-6H3,(H,31,35)(H2,29,30,32,33).
What are the key properties of N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 566.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46202449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).