(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one

C80H99FN20O11S6 — CID 158454352

IUPAC(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one
SMILESCCOc1cc(F)cc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CCS(=O)(=O)N1CCC(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.CN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C23H28N4O3S.2C20H26N6O3S2.C17H19FN4O2S/c1-2-31(29,30)26-15-13-18(14-16-26)17-27-21(28)23(25-22(27)24,19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29;1-4-24-12-6-10(5-11(18)7-12)13-9-20-15(25-13)17(2)8-14(23)22(3)16(19)21-17/h3-12,18H,2,13-17H2,1H3,(H2,24,25);2*8-13,17H,4-7H2,1-3H3,(H2,21,24);5-7,9H,4,8H2,1-3H3,(H2,19,21)/t;17-,20+;17-,20-;17-/m.010/s1
InChIKeyHEJQEMUHBFAGMP-CGUCXDDHSA-N
MW1728.20 g/mol
LogP7.88
Rot. Bonds18

About (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one

(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one (PubChem CID 158454352) has the molecular formula C80H99FN20O11S6 and a molecular weight of 1728.20 g/mol. Its IUPAC name is (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one
PubChem CID158454352
Molecular FormulaC80H99FN20O11S6
Molecular Weight1728.20 g/mol
Exact Mass1726.61
IUPAC Name(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one
SMILESCCOc1cc(F)cc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CCS(=O)(=O)N1CCC(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.CN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C23H28N4O3S.2C20H26N6O3S2.C17H19FN4O2S/c1-2-31(29,30)26-15-13-18(14-16-26)17-27-21(28)23(25-22(27)24,19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29;1-4-24-12-6-10(5-11(18)7-12)13-9-20-15(25-13)17(2)8-14(23)22(3)16(19)21-17/h3-12,18H,2,13-17H2,1H3,(H2,24,25);2*8-13,17H,4-7H2,1-3H3,(H2,21,24);5-7,9H,4,8H2,1-3H3,(H2,19,21)/t;17-,20+;17-,20-;17-/m.010/s1
InChIKeyHEJQEMUHBFAGMP-CGUCXDDHSA-N
XLogP7.88
TPSA420.58 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.20
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(methanesulfonamido)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;(2R)-2-methoxy-2-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;(2S)-2-methoxy-2-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;[3-[2-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-3-yl]phenyl] methanesulfonate;3-phenyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-2-one;N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 159768689
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570029
1-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 176092415
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[3-[(3R)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 176093120
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178775
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178990
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-[3-[3-(4-formylpiperazin-1-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-[3-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;N-methyl-2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-phenyl-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;3-phenyl-N-(4-pyrimidin-4-ylthiophen-2-yl)propanamide
CID 158202436
2-(2,4-difluorophenyl)-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide;2-(2-fluorophenyl)-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;2-(4-fluorophenyl)-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide;3-(4-fluorophenyl)-N-(4-pyrimidin-4-ylthiophen-2-yl)propanamide;N-methyl-2-[3-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 158726302
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one
CID 159654898
2-[3-[3-(1-ethylpiperidin-4-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperazin-1-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2-[3-(3-piperidin-4-ylpropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide
CID 161217444

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one (CID 158454352) is (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one is CCOc1cc(F)cc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CCS(=O)(=O)N1CCC(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.CN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is HEJQEMUHBFAGMP-CGUCXDDHSA-N. The full InChI is InChI=1S/C23H28N4O3S.2C20H26N6O3S2.C17H19FN4O2S/c1-2-31(29,30)26-15-13-18(14-16-26)17-27-21(28)23(25-22(27)24,19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29;1-4-24-12-6-10(5-11(18)7-12)13-9-20-15(25-13)17(2)8-14(23)22(3)16(19)21-17/h3-12,18H,2,13-17H2,1H3,(H2,24,25);2*8-13,17H,4-7H2,1-3H3,(H2,21,24);5-7,9H,4,8H2,1-3H3,(H2,19,21)/t;17-,20+;17-,20-;17-/m.010/s1.
What are the key properties of (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one?
(5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 1728.20 g/mol, XLogP of 7.88, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-ethoxy-5-fluorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 158454352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).