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

C36H46Cl2N10O7S3 — CID 159449672

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
SMILESCCS(=O)c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(Cl)cc3)c(N)n2)CC1
InChIInChI=1S/C17H20ClN5O3S.C13H12ClN3O2S.C6H14N2O2S/c1-27(25,26)23-8-6-13(7-9-23)21-17-20-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11;1-2-20(19)13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8;1-11(9,10)8-4-2-6(7)3-5-8/h2-5,10,13H,6-9H2,1H3,(H3,19,20,21,22);3-7H,2H2,1H3,(H2,15,16,17);6H,2-5,7H2,1H3
InChIKeyLTFCEIXHCJBZEK-UHFFFAOYSA-N
MW897.93 g/mol
LogP3.22
Rot. Bonds10

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

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine (PubChem CID 159449672) has the molecular formula C36H46Cl2N10O7S3 and a molecular weight of 897.93 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
PubChem CID159449672
Molecular FormulaC36H46Cl2N10O7S3
Molecular Weight897.93 g/mol
Exact Mass896.21
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
SMILESCCS(=O)c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(Cl)cc3)c(N)n2)CC1
InChIInChI=1S/C17H20ClN5O3S.C13H12ClN3O2S.C6H14N2O2S/c1-27(25,26)23-8-6-13(7-9-23)21-17-20-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11;1-2-20(19)13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8;1-11(9,10)8-4-2-6(7)3-5-8/h2-5,10,13H,6-9H2,1H3,(H3,19,20,21,22);3-7H,2H2,1H3,(H2,15,16,17);6H,2-5,7H2,1H3
InChIKeyLTFCEIXHCJBZEK-UHFFFAOYSA-N
XLogP3.22
TPSA267.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.93
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Launch Full Analysis

Related Compounds

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158096272
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluoro-4-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-fluoro-4-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158662089
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxy-4-methylphenyl)methanone;tert-butyl 4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 159324624
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(thian-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;methane;thian-4-amine
CID 162217293
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 143760968
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione
CID 16725684
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;ethyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate;methane
CID 161413266
[4-amino-2-[[1-[3-[[(2R)-1-hydroxybutan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58777606

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine (CID 159449672) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine is CCS(=O)c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(Cl)cc3)c(N)n2)CC1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine?
The InChIKey is LTFCEIXHCJBZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S.C13H12ClN3O2S.C6H14N2O2S/c1-27(25,26)23-8-6-13(7-9-23)21-17-20-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11;1-2-20(19)13-16-7-10(12(15)17-13)11(18)8-3-5-9(14)6-4-8;1-11(9,10)8-4-2-6(7)3-5-8/h2-5,10,13H,6-9H2,1H3,(H3,19,20,21,22);3-7H,2H2,1H3,(H2,15,16,17);6H,2-5,7H2,1H3.
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine has a molecular weight of 897.93 g/mol, XLogP of 3.22, 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-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 159449672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).