3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate

C104H100N18O7S3 — CID 158906673

About 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate

3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 158906673) has the molecular formula C104H100N18O7S3 and a molecular weight of 1810.26 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 158906673
• Molecular Formula: C104H100N18O7S3
• Molecular Weight: 1810.26 g/mol
• Exact Mass: 1808.72
• IUPAC Name: 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC#Cc1cncc(-c2ccc(C3(C)CC(=O)N(C)C(N)=N3)s2)c1.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(CC4CCN(C(=O)OCc5ccccc5)CC4)C3=O)c2)c1
• InChI: InChI=1S/C36H36N4O4.C27H28N4OS.C23H18N6OS.C18H18N4OS/c1-43-32-17-9-13-29(23-32)28-12-8-16-31(22-28)36(30-14-6-3-7-15-30)33(41)40(34(37)38-36)24-26-18-20-39(21-19-26)35(42)44-25-27-10-4-2-5-11-27;1-26(2,3)20-11-9-18(10-12-20)23-24(32)31(5)25(29)30-27(23,4)22-14-13-21(33-22)19-8-6-7-17(15-19)16-28;1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16;1-4-5-12-8-13(11-20-10-12)14-6-7-15(24-14)18(2)9-16(23)22(3)17(19)21-18/h2-17,22-23,26H,18-21,24-25H2,1H3,(H2,37,38);6-15,23H,1-5H3,(H2,29,30);3-9,12-13,20H,1-2H3,(H2,26,28);6-8,10-11H,9H2,1-3H3,(H2,19,21)/t;23-,27-;20-,23+;/m.10./s1
• InChIKey: JGDBOJVVTLHESO-QETSLYLLSA-N
• XLogP: 17.09
• TPSA: 370.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.26
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 158906673) is 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate is CC#Cc1cncc(-c2ccc(C3(C)CC(=O)N(C)C(N)=N3)s2)c1.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.COc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(CC4CCN(C(=O)OCc5ccccc5)CC4)C3=O)c2)c1.

What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JGDBOJVVTLHESO-QETSLYLLSA-N. The full InChI is InChI=1S/C36H36N4O4.C27H28N4OS.C23H18N6OS.C18H18N4OS/c1-43-32-17-9-13-29(23-32)28-12-8-16-31(22-28)36(30-14-6-3-7-15-30)33(41)40(34(37)38-36)24-26-18-20-39(21-19-26)35(42)44-25-27-10-4-2-5-11-27;1-26(2,3)20-11-9-18(10-12-20)23-24(32)31(5)25(29)30-27(23,4)22-14-13-21(33-22)19-8-6-7-17(15-19)16-28;1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16;1-4-5-12-8-13(11-20-10-12)14-6-7-15(24-14)18(2)9-16(23)22(3)17(19)21-18/h2-17,22-23,26H,18-21,24-25H2,1H3,(H2,37,38);6-15,23H,1-5H3,(H2,29,30);3-9,12-13,20H,1-2H3,(H2,26,28);6-8,10-11H,9H2,1-3H3,(H2,19,21)/t;23-,27-;20-,23+;/m.10./s1.

What are the key properties of 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate?

3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1810.26 g/mol, XLogP of 17.09, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158906673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).