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

C37H50F2N10O7S3 — CID 158025274

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ccc(F)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1
InChIInChI=1S/C17H20FN5O3S.C13H12FN3O2S.C6H14N2O2S.CH4/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;1H4
InChIKeyFGNMUZGCAPFTBI-UHFFFAOYSA-N
MW881.07 g/mol
LogP2.83
Rot. Bonds10

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

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (PubChem CID 158025274) has the molecular formula C37H50F2N10O7S3 and a molecular weight of 881.07 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
PubChem CID158025274
Molecular FormulaC37H50F2N10O7S3
Molecular Weight881.07 g/mol
Exact Mass880.30
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ccc(F)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1
InChIInChI=1S/C17H20FN5O3S.C13H12FN3O2S.C6H14N2O2S.CH4/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;1H4
InChIKeyFGNMUZGCAPFTBI-UHFFFAOYSA-N
XLogP2.83
TPSA267.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.07
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Related Compounds

[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-phenyl-methanone
CID 56673352
[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
CID 9977879
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-(5-fluoro-2-methyl-phenyl)-methanone
CID 10341347
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-(5-fluoro-2-trifluoromethyl-phenyl)-methanone
CID 10389574
[4-Amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
CID 10431521
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-(2-ethyl-5-fluoro-phenyl)-methanone
CID 10454868
(4-Amino-2-ethanesulfonyl-pyrimidin-5-yl)-(3-fluoro-phenyl)-methanone
CID 11974951
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone
CID 11974952
N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide
CID 21070418
N-[4-amino-5-(2-ethyl-5-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
CID 21070433
N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
CID 21070436

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (CID 158025274) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is C.CCS(=O)c1ncc(C(=O)c2ccc(F)cc2)c(N)n1.CS(=O)(=O)N1CCC(N)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The InChIKey is FGNMUZGCAPFTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S.C13H12FN3O2S.C6H14N2O2S.CH4/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;1H4.
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine has a molecular weight of 881.07 g/mol, XLogP of 2.83, 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-fluorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluorophenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 158025274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).