(5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C127H140ClFN30O11S6 — CID 157486825

About (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 157486825) has the molecular formula C127H140ClFN30O11S6 and a molecular weight of 2509.57 g/mol. Its IUPAC name is (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 157486825
• Molecular Formula: C127H140ClFN30O11S6
• Molecular Weight: 2509.57 g/mol
• Exact Mass: 2506.93
• IUPAC Name: (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CC(C)Oc1cc(F)cc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CCCC[C@]1([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)N=C(N)N(C)C1=O.CN1C(=O)C[C@@](C)(c2ncc(-c3cc(Cl)cc(C#N)c3)s2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3cccnc3)cs2)N=C1N.COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cncs2)cc1.COc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cncs2)cc1.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N(Cc2ccncc2)C(N)=N1
• InChI: InChI=1S/C22H19N5OS.C21H30N4O2.C18H21FN4O2S.C18H20N4OS.C16H14ClN5OS.2C16H18N4O2S/c1-22(19-10-18(14-29-19)17-4-2-3-16(9-17)12-23)11-20(28)27(21(24)26-22)13-15-5-7-25-8-6-15;1-3-4-12-21(19(27)24(2)20(22)23-21)17-11-8-13-25(15-17)18(26)14-16-9-6-5-7-10-16;1-10(2)25-13-6-11(5-12(19)7-13)14-9-21-16(26-14)18(3)8-15(24)23(4)17(20)22-18;1-18(14-8-13(10-24-14)12-4-3-7-20-9-12)15(11-5-6-11)16(23)22(2)17(19)21-18;1-16(6-13(23)22(2)15(19)21-16)14-20-8-12(24-14)10-3-9(7-18)4-11(17)5-10;2*1-16(12-8-18-9-23-12)13(14(21)20(2)15(17)19-16)10-4-6-11(22-3)7-5-10/h2-10,14H,11,13H2,1H3,(H2,24,26);5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H2,22,23);5-7,9-10H,8H2,1-4H3,(H2,20,22);3-4,7-11,15H,5-6H2,1-2H3,(H2,19,21);3-5,8H,6H2,1-2H3,(H2,19,21);2*4-9,13H,1-3H3,(H2,17,19)/t22-;17-,21-;18-;15-,18+;16-;13-,16+;13-,16-/m0100001/s1
• InChIKey: BWUVELGCFMEKGY-BXLZHANTSA-N
• XLogP: 18.40
• TPSA: 583.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.57
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 157486825) is (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CC(C)Oc1cc(F)cc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CCCC[C@]1([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)N=C(N)N(C)C1=O.CN1C(=O)C[C@@](C)(c2ncc(-c3cc(Cl)cc(C#N)c3)s2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3cccnc3)cs2)N=C1N.COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cncs2)cc1.COc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cncs2)cc1.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N(Cc2ccncc2)C(N)=N1.

What is the InChIKey of (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is BWUVELGCFMEKGY-BXLZHANTSA-N. The full InChI is InChI=1S/C22H19N5OS.C21H30N4O2.C18H21FN4O2S.C18H20N4OS.C16H14ClN5OS.2C16H18N4O2S/c1-22(19-10-18(14-29-19)17-4-2-3-16(9-17)12-23)11-20(28)27(21(24)26-22)13-15-5-7-25-8-6-15;1-3-4-12-21(19(27)24(2)20(22)23-21)17-11-8-13-25(15-17)18(26)14-16-9-6-5-7-10-16;1-10(2)25-13-6-11(5-12(19)7-13)14-9-21-16(26-14)18(3)8-15(24)23(4)17(20)22-18;1-18(14-8-13(10-24-14)12-4-3-7-20-9-12)15(11-5-6-11)16(23)22(2)17(19)21-18;1-16(6-13(23)22(2)15(19)21-16)14-20-8-12(24-14)10-3-9(7-18)4-11(17)5-10;2*1-16(12-8-18-9-23-12)13(14(21)20(2)15(17)19-16)10-4-6-11(22-3)7-5-10/h2-10,14H,11,13H2,1H3,(H2,24,26);5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H2,22,23);5-7,9-10H,8H2,1-4H3,(H2,20,22);3-4,7-11,15H,5-6H2,1-2H3,(H2,19,21);3-5,8H,6H2,1-2H3,(H2,19,21);2*4-9,13H,1-3H3,(H2,17,19)/t22-;17-,21-;18-;15-,18+;16-;13-,16+;13-,16-/m0100001/s1.

What are the key properties of (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

(5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2509.57 g/mol, XLogP of 18.40, 25 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-butyl-3-methyl-5-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one;(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-chlorobenzonitrile;(6S)-2-amino-6-[5-(3-fluoro-5-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-(1,3-thiazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-4-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 157486825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).