3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione

C113H122N22O9S3 — CID 157363919

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 157363919) has the molecular formula C113H122N22O9S3 and a molecular weight of 2028.56 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione
• PubChem CID: 157363919
• Molecular Formula: C113H122N22O9S3
• Molecular Weight: 2028.56 g/mol
• Exact Mass: 2026.89
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione
• SMILES: CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cccc5[nH]ccc45)c3)N=C2N)CC1.CCOc1cccc(-c2cnc([C@]3(C)CC(=O)N(C)C(=O)N3)s2)c1.CN1C(=O)C(C2=CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(C)c3c2)N=C1N
• InChI: InChI=1S/C28H27N5OS.C26H29N5O2.C24H28N4O2.C18H19N5OS.C17H19N3O3S/c1-28(24-16-22(18-35-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)23-9-4-3-5-10-23;1-17(32)30-13-10-18(11-14-30)16-31-24(33)26(2,29-25(31)27)20-6-3-5-19(15-20)21-7-4-8-23-22(21)9-12-28-23;1-24(15-21(29)27(2)23(25)26-24)20-9-6-14-28(16-20)22(30)19-12-10-18(11-13-19)17-7-4-3-5-8-17;1-18(9-15(24)22(2)17(19)20-18)12-4-5-13-14(8-12)23(3)21-16(13)11-6-7-25-10-11;1-4-23-12-7-5-6-11(8-12)13-10-18-15(24-13)17(2)9-14(21)20(3)16(22)19-17/h3-11,15-16,18,25H,12-14H2,1-2H3,(H2,30,31);3-9,12,15,18,28H,10-11,13-14,16H2,1-2H3,(H2,27,29);3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H2,25,26);4-8,10H,9H2,1-3H3,(H2,19,20);5-8,10H,4,9H2,1-3H3,(H,19,22)/t25?,28-;;20?,24-;18-;17-/m1.000/s1
• InChIKey: BIYNKABSPYOOLQ-QIOBQGOYSA-N
• XLogP: 17.04
• TPSA: 407.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.56
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione (CID 157363919) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione is CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cccc5[nH]ccc45)c3)N=C2N)CC1.CCOc1cccc(-c2cnc([C@]3(C)CC(=O)N(C)C(=O)N3)s2)c1.CN1C(=O)C(C2=CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(C)c3c2)N=C1N.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione?

The InChIKey is BIYNKABSPYOOLQ-QIOBQGOYSA-N. The full InChI is InChI=1S/C28H27N5OS.C26H29N5O2.C24H28N4O2.C18H19N5OS.C17H19N3O3S/c1-28(24-16-22(18-35-24)21-8-6-7-19(15-21)17-29)25(26(34)32(2)27(30)31-28)20-11-13-33(14-12-20)23-9-4-3-5-10-23;1-17(32)30-13-10-18(11-14-30)16-31-24(33)26(2,29-25(31)27)20-6-3-5-19(15-20)21-7-4-8-23-22(21)9-12-28-23;1-24(15-21(29)27(2)23(25)26-24)20-9-6-14-28(16-20)22(30)19-12-10-18(11-13-19)17-7-4-3-5-8-17;1-18(9-15(24)22(2)17(19)20-18)12-4-5-13-14(8-12)23(3)21-16(13)11-6-7-25-10-11;1-4-23-12-7-5-6-11(8-12)13-10-18-15(24-13)17(2)9-14(21)20(3)16(22)19-17/h3-11,15-16,18,25H,12-14H2,1-2H3,(H2,30,31);3-9,12,15,18,28H,10-11,13-14,16H2,1-2H3,(H2,27,29);3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H2,25,26);4-8,10H,9H2,1-3H3,(H2,19,20);5-8,10H,4,9H2,1-3H3,(H,19,22)/t25?,28-;;20?,24-;18-;17-/m1.000/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 2028.56 g/mol, XLogP of 17.04, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(1H-indol-4-yl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-3-ylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenyl-3,6-dihydro-2H-pyridin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylbenzoyl)piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-6-[5-(3-ethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 157363919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).