(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

C39H54F2N10O10S3 — CID 158662089

IUPAC(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
SMILESC.CCS(=O)(=O)c1ncc(C(=O)c2ccc(OC)c(F)c2)c(N)n1.COc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1F.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C18H22FN5O4S.C14H14FN3O4S.C6H14N2O2S.CH4/c1-28-15-4-3-11(9-14(15)19)16(25)13-10-21-18(23-17(13)20)22-12-5-7-24(8-6-12)29(2,26)27;1-3-23(20,21)14-17-7-9(13(16)18-14)12(19)8-4-5-11(22-2)10(15)6-8;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23);4-7H,3H2,1-2H3,(H2,16,17,18);6H,2-5,7H2,1H3;1H4
InChIKeyICWODKLNIKGGFW-UHFFFAOYSA-N
MW957.12 g/mol
LogP2.51
Rot. Bonds12

About (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

(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 (PubChem CID 158662089) has the molecular formula C39H54F2N10O10S3 and a molecular weight of 957.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158662089
Molecular FormulaC39H54F2N10O10S3
Molecular Weight957.12 g/mol
Exact Mass956.32
IUPAC Name(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
SMILESC.CCS(=O)(=O)c1ncc(C(=O)c2ccc(OC)c(F)c2)c(N)n1.COc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1F.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C18H22FN5O4S.C14H14FN3O4S.C6H14N2O2S.CH4/c1-28-15-4-3-11(9-14(15)19)16(25)13-10-21-18(23-17(13)20)22-12-5-7-24(8-6-12)29(2,26)27;1-3-23(20,21)14-17-7-9(13(16)18-14)12(19)8-4-5-11(22-2)10(15)6-8;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23);4-7H,3H2,1-2H3,(H2,16,17,18);6H,2-5,7H2,1H3;1H4
InChIKeyICWODKLNIKGGFW-UHFFFAOYSA-N
XLogP2.51
TPSA303.15 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.12
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (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 with MolForge

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Related Compounds

(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-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)-(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-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-(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-[[1-[3-[[(2R)-1-hydroxybutan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58777606
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
[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)-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCS(=O)(=O)c1ncc(C(=O)c2ccc(OC)c(F)c2)c(N)n1.COc1ccc(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1F.CS(=O)(=O)N1CCC(N)CC1.
What is the InChIKey of (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?
The InChIKey is ICWODKLNIKGGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S.C14H14FN3O4S.C6H14N2O2S.CH4/c1-28-15-4-3-11(9-14(15)19)16(25)13-10-21-18(23-17(13)20)22-12-5-7-24(8-6-12)29(2,26)27;1-3-23(20,21)14-17-7-9(13(16)18-14)12(19)8-4-5-11(22-2)10(15)6-8;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23);4-7H,3H2,1-2H3,(H2,16,17,18);6H,2-5,7H2,1H3;1H4.
What are the key properties of (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?
(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 has a molecular weight of 957.12 g/mol, XLogP of 2.51, 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)-(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 is sourced from PubChem (CID 158662089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).