2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one
C116H119FN24O6S3 — CID 159567050
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one
SMILESCN1C(=O)C(C)(c2cc3ccccc3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCC4)nc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)[C@](C)(Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C25H24N4OS.C23H21N3O.C20H19FN4OS.C19H25N5O.C16H17N5O.C13H13N3OS/c1-24(14-17-8-5-4-6-9-17)22(30)29(3)23(27)28-25(24,2)21-13-20(16-31-21)19-11-7-10-18(12-19)15-26;1-17-9-8-10-18(15-17)16-26-21(27)23(25-22(26)24,19-11-4-2-5-12-19)20-13-6-3-7-14-20;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-7-15(27-16)12-5-6-14(21)13(9-12)10-22;1-19(10-17(25)23(2)18(20)21-19)15-8-7-14-12-24(22-16(14)9-15)11-13-5-3-4-6-13;1-16(7-14(22)21(2)15(17)20-16)13-5-3-4-11(6-13)12-8-18-10-19-9-12;1-13(11(17)16(2)12(14)15-13)10-7-8-5-3-4-6-9(8)18-10/h4-13,16H,14H2,1-3H3,(H2,27,28);2-15H,16H2,1H3,(H2,24,25);5-9,11,17H,3-4H2,1-2H3,(H2,23,24);7-9,12-13H,3-6,10-11H2,1-2H3,(H2,20,21);3-6,8-10H,7H2,1-2H3,(H2,17,20);3-7H,1-2H3,(H2,14,15)/t24-,25+;;17-,20+;19-;16-;/m0.000./s1
InChIKeyMHIIRVOAGNWPIA-DFVHTXANSA-N
MW2060.59 g/mol
LogP17.64
Rot. Bonds17
About 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one
2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one (PubChem CID 159567050) has the molecular formula C116H119FN24O6S3 and a molecular weight of 2060.59 g/mol. Its IUPAC name is 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one.
Molecular Properties
| Compound Name | 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one |
|---|---|
| PubChem CID | 159567050 |
| Molecular Formula | C116H119FN24O6S3 |
| Molecular Weight | 2060.59 g/mol |
| Exact Mass | 2058.89 |
| IUPAC Name | 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one |
| SMILES | CN1C(=O)C(C)(c2cc3ccccc3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCC4)nc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)[C@](C)(Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1 |
| InChI | InChI=1S/C25H24N4OS.C23H21N3O.C20H19FN4OS.C19H25N5O.C16H17N5O.C13H13N3OS/c1-24(14-17-8-5-4-6-9-17)22(30)29(3)23(27)28-25(24,2)21-13-20(16-31-21)19-11-7-10-18(12-19)15-26;1-17-9-8-10-18(15-17)16-26-21(27)23(25-22(26)24,19-11-4-2-5-12-19)20-13-6-3-7-14-20;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-7-15(27-16)12-5-6-14(21)13(9-12)10-22;1-19(10-17(25)23(2)18(20)21-19)15-8-7-14-12-24(22-16(14)9-15)11-13-5-3-4-6-13;1-16(7-14(22)21(2)15(17)20-16)13-5-3-4-11(6-13)12-8-18-10-19-9-12;1-13(11(17)16(2)12(14)15-13)10-7-8-5-3-4-6-9(8)18-10/h4-13,16H,14H2,1-3H3,(H2,27,28);2-15H,16H2,1H3,(H2,24,25);5-9,11,17H,3-4H2,1-2H3,(H2,23,24);7-9,12-13H,3-6,10-11H2,1-2H3,(H2,20,21);3-6,8-10H,7H2,1-2H3,(H2,17,20);3-7H,1-2H3,(H2,14,15)/t24-,25+;;17-,20+;19-;16-;/m0.000./s1 |
| InChIKey | MHIIRVOAGNWPIA-DFVHTXANSA-N |
| XLogP | 17.64 |
| TPSA | 443.32 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2060.59 |
| LogP ≤ 5 | 17.64 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one (CID 159567050) is 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one is CN1C(=O)C(C)(c2cc3ccccc3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCC4)nc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)[C@](C)(Cc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is MHIIRVOAGNWPIA-DFVHTXANSA-N. The full InChI is InChI=1S/C25H24N4OS.C23H21N3O.C20H19FN4OS.C19H25N5O.C16H17N5O.C13H13N3OS/c1-24(14-17-8-5-4-6-9-17)22(30)29(3)23(27)28-25(24,2)21-13-20(16-31-21)19-11-7-10-18(12-19)15-26;1-17-9-8-10-18(15-17)16-26-21(27)23(25-22(26)24,19-11-4-2-5-12-19)20-13-6-3-7-14-20;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-7-15(27-16)12-5-6-14(21)13(9-12)10-22;1-19(10-17(25)23(2)18(20)21-19)15-8-7-14-12-24(22-16(14)9-15)11-13-5-3-4-6-13;1-16(7-14(22)21(2)15(17)20-16)13-5-3-4-11(6-13)12-8-18-10-19-9-12;1-13(11(17)16(2)12(14)15-13)10-7-8-5-3-4-6-9(8)18-10/h4-13,16H,14H2,1-3H3,(H2,27,28);2-15H,16H2,1H3,(H2,24,25);5-9,11,17H,3-4H2,1-2H3,(H2,23,24);7-9,12-13H,3-6,10-11H2,1-2H3,(H2,20,21);3-6,8-10H,7H2,1-2H3,(H2,17,20);3-7H,1-2H3,(H2,14,15)/t24-,25+;;17-,20+;19-;16-;/m0.000./s1.
What are the key properties of 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one?
2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 2060.59 g/mol, XLogP of 17.64, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-benzothiophen-2-yl)-3,5-dimethylimidazol-4-one;3-[5-[(4S,5R)-2-amino-5-benzyl-1,4,5-trimethyl-6-oxopyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclopentylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pyrimidin-5-ylphenyl)-5H-pyrimidin-4-one;2-amino-3-[(3-methylphenyl)methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 159567050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159567050 — identifiers, structure, computed properties (public domain)
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