(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

C37H48F2N8O5S3 — CID 162217293

IUPAC(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
SMILESC.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1.COc1ccc(F)cc1C(=O)c1cnc(NC2CCSCC2)nc1N.NC1CCSCC1
InChIInChI=1S/C17H19FN4O2S.C14H14FN3O3S.C5H11NS.CH4/c1-24-14-3-2-10(18)8-12(14)15(23)13-9-20-17(22-16(13)19)21-11-4-6-25-7-5-11;1-3-22(20)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)21-2;6-5-1-3-7-4-2-5;/h2-3,8-9,11H,4-7H2,1H3,(H3,19,20,21,22);4-7H,3H2,1-2H3,(H2,16,17,18);5H,1-4,6H2;1H4
InChIKeyZTQKDMWWFGJCGK-UHFFFAOYSA-N
MW819.04 g/mol
LogP5.79
Rot. Bonds10

About (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

(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 (PubChem CID 162217293) has the molecular formula C37H48F2N8O5S3 and a molecular weight of 819.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162217293
Molecular FormulaC37H48F2N8O5S3
Molecular Weight819.04 g/mol
Exact Mass818.29
IUPAC Name(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
SMILESC.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1.COc1ccc(F)cc1C(=O)c1cnc(NC2CCSCC2)nc1N.NC1CCSCC1
InChIInChI=1S/C17H19FN4O2S.C14H14FN3O3S.C5H11NS.CH4/c1-24-14-3-2-10(18)8-12(14)15(23)13-9-20-17(22-16(13)19)21-11-4-6-25-7-5-11;1-3-22(20)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)21-2;6-5-1-3-7-4-2-5;/h2-3,8-9,11H,4-7H2,1H3,(H3,19,20,21,22);4-7H,3H2,1-2H3,(H2,16,17,18);5H,1-4,6H2;1H4
InChIKeyZTQKDMWWFGJCGK-UHFFFAOYSA-N
XLogP5.79
TPSA211.32 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (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 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-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]-(2-methoxy-5-methylphenyl)methanone
CID 21070475
(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
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
CID 21070600
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 142928826
[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-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
[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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1.COc1ccc(F)cc1C(=O)c1cnc(NC2CCSCC2)nc1N.NC1CCSCC1.
What is the InChIKey of (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?
The InChIKey is ZTQKDMWWFGJCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S.C14H14FN3O3S.C5H11NS.CH4/c1-24-14-3-2-10(18)8-12(14)15(23)13-9-20-17(22-16(13)19)21-11-4-6-25-7-5-11;1-3-22(20)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)21-2;6-5-1-3-7-4-2-5;/h2-3,8-9,11H,4-7H2,1H3,(H3,19,20,21,22);4-7H,3H2,1-2H3,(H2,16,17,18);5H,1-4,6H2;1H4.
What are the key properties of (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?
(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 has a molecular weight of 819.04 g/mol, XLogP of 5.79, 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-methoxyphenyl)methanone;[4-amino-2-(thian-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;methane;thian-4-amine is sourced from PubChem (CID 162217293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).