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

C24H27F3N6O5S — CID 46203738

IUPACN-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(NC(C)=O)c(OC)c3)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H27F3N6O5S/c1-14(34)30-19-9-7-16(10-21(19)38-4)31-23-29-13-18(24(25,26)27)22(32-23)28-12-15-6-8-17(37-3)11-20(15)33(2)39(5,35)36/h6-11,13H,12H2,1-5H3,(H,30,34)(H2,28,29,31,32)
InChIKeySOYCNOXBOFIVDV-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.22
Rot. Bonds10

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

N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 46203738) has the molecular formula C24H27F3N6O5S and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID46203738
Molecular FormulaC24H27F3N6O5S
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC NameN-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(NC(C)=O)c(OC)c3)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H27F3N6O5S/c1-14(34)30-19-9-7-16(10-21(19)38-4)31-23-29-13-18(24(25,26)27)22(32-23)28-12-15-6-8-17(37-3)11-20(15)33(2)39(5,35)36/h6-11,13H,12H2,1-5H3,(H,30,34)(H2,28,29,31,32)
InChIKeySOYCNOXBOFIVDV-UHFFFAOYSA-N
XLogP4.22
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 46203738) is N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is COc1ccc(CNc2nc(Nc3ccc(NC(C)=O)c(OC)c3)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is SOYCNOXBOFIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O5S/c1-14(34)30-19-9-7-16(10-21(19)38-4)31-23-29-13-18(24(25,26)27)22(32-23)28-12-15-6-8-17(37-3)11-20(15)33(2)39(5,35)36/h6-11,13H,12H2,1-5H3,(H,30,34)(H2,28,29,31,32).
What are the key properties of N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 568.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46203738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).