2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

C110H102N20O5S2 — CID 157317747

About 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 157317747) has the molecular formula C110H102N20O5S2 and a molecular weight of 1848.29 g/mol. Its IUPAC name is 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
• PubChem CID: 157317747
• Molecular Formula: C110H102N20O5S2
• Molecular Weight: 1848.29 g/mol
• Exact Mass: 1846.78
• IUPAC Name: 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
• SMILES: CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1.CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1.CCC(C)NC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.N#Cc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1
• InChI: InChI=1S/C29H22N4O.2C27H26N6OS.C27H28N4O2/c30-19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33-27(34)29(32-28(33)31,25-13-3-1-4-14-25)26-15-5-2-6-16-26;2*1-6-7-20-13-21(31-16-30-20)18-12-22(35-14-18)27(4)23(24(34)33(5)25(29)32-27)17-8-10-19(11-9-17)26(2,3)15-28;1-3-19(2)29-24(32)21-12-10-11-20(17-21)18-31-25(33)27(30-26(31)28,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h1-18H,20H2,(H2,31,32);2*8-14,16,23H,1-5H3,(H2,29,32);4-17,19H,3,18H2,1-2H3,(H2,28,30)(H,29,32)/t;23-,27+;23-,27-;/m.01./s1
• InChIKey: BDUPVNPUWSFJOJ-YCBTXHSNSA-N
• XLogP: 16.97
• TPSA: 386.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.29
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (CID 157317747) is 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1.CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1.CCC(C)NC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.N#Cc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1.

What is the InChIKey of 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?

The InChIKey is BDUPVNPUWSFJOJ-YCBTXHSNSA-N. The full InChI is InChI=1S/C29H22N4O.2C27H26N6OS.C27H28N4O2/c30-19-21-9-7-11-23(17-21)24-12-8-10-22(18-24)20-33-27(34)29(32-28(33)31,25-13-3-1-4-14-25)26-15-5-2-6-16-26;2*1-6-7-20-13-21(31-16-30-20)18-12-22(35-14-18)27(4)23(24(34)33(5)25(29)32-27)17-8-10-19(11-9-17)26(2,3)15-28;1-3-19(2)29-24(32)21-12-10-11-20(17-21)18-31-25(33)27(30-26(31)28,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h1-18H,20H2,(H2,31,32);2*8-14,16,23H,1-5H3,(H2,29,32);4-17,19H,3,18H2,1-2H3,(H2,28,30)(H,29,32)/t;23-,27+;23-,27-;/m.01./s1.

What are the key properties of 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?

2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 1848.29 g/mol, XLogP of 16.97, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-butan-2-ylbenzamide;3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 157317747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).