(5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one

C116H139N25O11S5 — CID 160835446

About (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one

(5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one (PubChem CID 160835446) has the molecular formula C116H139N25O11S5 and a molecular weight of 2219.89 g/mol. Its IUPAC name is (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one
• PubChem CID: 160835446
• Molecular Formula: C116H139N25O11S5
• Molecular Weight: 2219.89 g/mol
• Exact Mass: 2217.97
• IUPAC Name: (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one
• SMILES: CC(C)S(=O)(=O)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CC(C)S(=O)(=O)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CCCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3cccs3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccnc3)ccn2)N=C1N.CN1C(=O)[C@](CC2CCCCC2)(C2CC2)N=C1N
• InChI: InChI=1S/2C26H26N4O3S2.C18H25N5O.C16H17N5O.C16H22N4O2S.C14H23N3O/c2*1-16(2)35(32,33)21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-34-22)19-7-5-6-17(12-19)14-27;1-4-5-6-7-14-13-10-12(8-9-15(13)22-21-14)18(2)11-16(24)23(3)17(19)20-18;1-16(9-14(22)21(2)15(17)20-16)13-8-11(5-7-19-13)12-4-3-6-18-10-12;1-16(9-13(21)19(2)15(17)18-16)11-5-3-7-20(10-11)14(22)12-6-4-8-23-12;1-17-12(18)14(11-7-8-11,16-13(17)15)9-10-5-3-2-4-6-10/h2*5-13,15-16,23H,1-4H3,(H2,28,29);8-10H,4-7,11H2,1-3H3,(H2,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,17,20);4,6,8,11H,3,5,7,9-10H2,1-2H3,(H2,17,18);10-11H,2-9H2,1H3,(H2,15,16)/t23-,26+;23-,26-;18-;16-;11?,16-;14-/m010000/s1
• InChIKey: SHISUMLYHUMDNT-YCCAFACTSA-N
• XLogP: 16.16
• TPSA: 542.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.89
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one?

The IUPAC name of (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one (CID 160835446) is (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one.

What is the SMILES notation for (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one?

The canonical SMILES for (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one is CC(C)S(=O)(=O)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CC(C)S(=O)(=O)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CCCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3cccs3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccnc3)ccn2)N=C1N.CN1C(=O)[C@](CC2CCCCC2)(C2CC2)N=C1N.

What is the InChIKey of (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one?

The InChIKey is SHISUMLYHUMDNT-YCCAFACTSA-N. The full InChI is InChI=1S/2C26H26N4O3S2.C18H25N5O.C16H17N5O.C16H22N4O2S.C14H23N3O/c2*1-16(2)35(32,33)21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-34-22)19-7-5-6-17(12-19)14-27;1-4-5-6-7-14-13-10-12(8-9-15(13)22-21-14)18(2)11-16(24)23(3)17(19)20-18;1-16(9-14(22)21(2)15(17)20-16)13-8-11(5-7-19-13)12-4-3-6-18-10-12;1-16(9-13(21)19(2)15(17)18-16)11-5-3-7-20(10-11)14(22)12-6-4-8-23-12;1-17-12(18)14(11-7-8-11,16-13(17)15)9-10-5-3-2-4-6-10/h2*5-13,15-16,23H,1-4H3,(H2,28,29);8-10H,4-7,11H2,1-3H3,(H2,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,17,20);4,6,8,11H,3,5,7,9-10H2,1-2H3,(H2,17,18);10-11H,2-9H2,1H3,(H2,15,16)/t23-,26+;23-,26-;18-;16-;11?,16-;14-/m010000/s1.

What are the key properties of (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one?

(5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one has a molecular weight of 2219.89 g/mol, XLogP of 16.16, 22 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 160835446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).