(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

C39H52F4N10O10S3 — CID 159267085

IUPAC(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
SMILESC.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)c(F)cc2OC)c(N)n1.COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C18H21F2N5O4S.C14H13F2N3O4S.C6H14N2O2S.CH4/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28;1-3-24(21,22)14-18-6-8(13(17)19-14)12(20)7-4-9(15)10(16)5-11(7)23-2;1-11(9,10)8-4-2-6(7)3-5-8;/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24);4-6H,3H2,1-2H3,(H2,17,18,19);6H,2-5,7H2,1H3;1H4
InChIKeyKXFZTXBRSHJDCY-UHFFFAOYSA-N
MW993.10 g/mol
LogP2.79
Rot. Bonds12

About (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

(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 (PubChem CID 159267085) has the molecular formula C39H52F4N10O10S3 and a molecular weight of 993.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159267085
Molecular FormulaC39H52F4N10O10S3
Molecular Weight993.10 g/mol
Exact Mass992.30
IUPAC Name(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
SMILESC.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)c(F)cc2OC)c(N)n1.COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C18H21F2N5O4S.C14H13F2N3O4S.C6H14N2O2S.CH4/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28;1-3-24(21,22)14-18-6-8(13(17)19-14)12(20)7-4-9(15)10(16)5-11(7)23-2;1-11(9,10)8-4-2-6(7)3-5-8;/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24);4-6H,3H2,1-2H3,(H2,17,18,19);6H,2-5,7H2,1H3;1H4
InChIKeyKXFZTXBRSHJDCY-UHFFFAOYSA-N
XLogP2.79
TPSA303.15 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.10
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (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 with MolForge

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Related Compounds

(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-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-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
CID 160997585
(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-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 21070380
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
(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-methylphenyl)methanone
CID 56680002
(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
[4-amino-2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]-(2-methoxy-5-methylphenyl)methanone
CID 21070475
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)c(F)cc2OC)c(N)n1.COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1.
What is the InChIKey of (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?
The InChIKey is KXFZTXBRSHJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O4S.C14H13F2N3O4S.C6H14N2O2S.CH4/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28;1-3-24(21,22)14-18-6-8(13(17)19-14)12(20)7-4-9(15)10(16)5-11(7)23-2;1-11(9,10)8-4-2-6(7)3-5-8;/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24);4-6H,3H2,1-2H3,(H2,17,18,19);6H,2-5,7H2,1H3;1H4.
What are the key properties of (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?
(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 has a molecular weight of 993.10 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159267085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).