(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine

C39H48F8N10O7S3 — CID 159821197

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H19F4N5O3S.C14H11F4N3O2S.C6H14N2O2S.CH4/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22;1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-11(9,10)8-4-2-6(7)3-5-8;/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26);3-6H,2H2,1H3,(H2,19,20,21);6H,2-5,7H2,1H3;1H4
InChIKeyNMGJJOMCYAJVDU-UHFFFAOYSA-N
MW1017.06 g/mol
LogP4.86
Rot. Bonds10

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine (PubChem CID 159821197) has the molecular formula C39H48F8N10O7S3 and a molecular weight of 1017.06 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine
PubChem CID159821197
Molecular FormulaC39H48F8N10O7S3
Molecular Weight1017.06 g/mol
Exact Mass1016.27
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H19F4N5O3S.C14H11F4N3O2S.C6H14N2O2S.CH4/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22;1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-11(9,10)8-4-2-6(7)3-5-8;/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26);3-6H,2H2,1H3,(H2,19,20,21);6H,2-5,7H2,1H3;1H4
InChIKeyNMGJJOMCYAJVDU-UHFFFAOYSA-N
XLogP4.86
TPSA267.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.06
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine (CID 159821197) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine is C.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C(F)(F)F)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3C(F)(F)F)c(N)n2)CC1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine?
The InChIKey is NMGJJOMCYAJVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O3S.C14H11F4N3O2S.C6H14N2O2S.CH4/c1-31(29,30)27-6-4-11(5-7-27)25-17-24-9-13(16(23)26-17)15(28)12-8-10(19)2-3-14(12)18(20,21)22;1-2-24(23)13-20-6-9(12(19)21-13)11(22)8-5-7(15)3-4-10(8)14(16,17)18;1-11(9,10)8-4-2-6(7)3-5-8;/h2-3,8-9,11H,4-7H2,1H3,(H3,23,24,25,26);3-6H,2H2,1H3,(H2,19,20,21);6H,2-5,7H2,1H3;1H4.
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine has a molecular weight of 1017.06 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 159821197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).