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

C39H56N10O7S3 — CID 157071418

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ccc(C)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.Cc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1
InChIInChI=1S/C18H23N5O3S.C14H15N3O2S.C6H14N2O2S.CH4/c1-12-3-5-13(6-4-12)16(24)15-11-20-18(22-17(15)19)21-14-7-9-23(10-8-14)27(2,25)26;1-3-20(19)14-16-8-11(13(15)17-14)12(18)10-6-4-9(2)5-7-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20,21,22);4-8H,3H2,1-2H3,(H2,15,16,17);6H,2-5,7H2,1H3;1H4
InChIKeyACMBBDFNQWBLST-UHFFFAOYSA-N
MW873.14 g/mol
LogP3.17
Rot. Bonds10

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

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (PubChem CID 157071418) has the molecular formula C39H56N10O7S3 and a molecular weight of 873.14 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
PubChem CID157071418
Molecular FormulaC39H56N10O7S3
Molecular Weight873.14 g/mol
Exact Mass872.35
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ccc(C)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.Cc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1
InChIInChI=1S/C18H23N5O3S.C14H15N3O2S.C6H14N2O2S.CH4/c1-12-3-5-13(6-4-12)16(24)15-11-20-18(22-17(15)19)21-14-7-9-23(10-8-14)27(2,25)26;1-3-20(19)14-16-8-11(13(15)17-14)12(18)10-6-4-9(2)5-7-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20,21,22);4-8H,3H2,1-2H3,(H2,15,16,17);6H,2-5,7H2,1H3;1H4
InChIKeyACMBBDFNQWBLST-UHFFFAOYSA-N
XLogP3.17
TPSA267.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.14
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)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)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (CID 157071418) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is C.CCS(=O)c1ncc(C(=O)c2ccc(C)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.Cc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The InChIKey is ACMBBDFNQWBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S.C14H15N3O2S.C6H14N2O2S.CH4/c1-12-3-5-13(6-4-12)16(24)15-11-20-18(22-17(15)19)21-14-7-9-23(10-8-14)27(2,25)26;1-3-20(19)14-16-8-11(13(15)17-14)12(18)10-6-4-9(2)5-7-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20,21,22);4-8H,3H2,1-2H3,(H2,15,16,17);6H,2-5,7H2,1H3;1H4.
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine has a molecular weight of 873.14 g/mol, XLogP of 3.17, 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)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 157071418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).