3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one

C129H133N23O6S2 — CID 161332280

About 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one (PubChem CID 161332280) has the molecular formula C129H133N23O6S2 and a molecular weight of 2165.77 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one.

Molecular Properties

• Compound Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one
• PubChem CID: 161332280
• Molecular Formula: C129H133N23O6S2
• Molecular Weight: 2165.77 g/mol
• Exact Mass: 2164.03
• IUPAC Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one
• SMILES: CN1C(=O)C(c2ccccc2)(c2cccc(NCc3ccccn3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccc3cnn(CC4CC4)c3c2)N=C1N.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(C3CC3)cc2)[C@@](C)(c2ccc3cnn(CC4CC4)c3c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1
• InChI: InChI=1S/C28H26N4O2S.C27H28N4OS.2C26H29N5O.C22H21N5O/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19;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;2*1-26(21-12-11-20-14-28-31(22(20)13-21)15-16-3-4-16)23(24(32)30(2)25(27)29-26)19-9-7-18(8-10-19)17-5-6-17;1-27-20(28)22(26-21(27)23,16-8-3-2-4-9-16)17-10-7-12-18(14-17)25-15-19-11-5-6-13-24-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34);6-15,23H,1-5H3,(H2,29,30);2*7-14,16-17,23H,3-6,15H2,1-2H3,(H2,27,29);2-14,25H,15H2,1H3,(H2,23,26)/t28-;23-,27+;23-,26+;23-,26-;/m0001./s1
• InChIKey: VLORRQSPMXIHKZ-ZNROWCRSSA-N
• XLogP: 21.11
• TPSA: 406.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.77
LogP ≤ 5	21.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one?

The IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one (CID 161332280) is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one.

What is the SMILES notation for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one?

The canonical SMILES for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one is CN1C(=O)C(c2ccccc2)(c2cccc(NCc3ccccn3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccc3cnn(CC4CC4)c3c2)N=C1N.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(C3CC3)cc2)[C@@](C)(c2ccc3cnn(CC4CC4)c3c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1.

What is the InChIKey of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one?

The InChIKey is VLORRQSPMXIHKZ-ZNROWCRSSA-N. The full InChI is InChI=1S/C28H26N4O2S.C27H28N4OS.2C26H29N5O.C22H21N5O/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19;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;2*1-26(21-12-11-20-14-28-31(22(20)13-21)15-16-3-4-16)23(24(32)30(2)25(27)29-26)19-9-7-18(8-10-19)17-5-6-17;1-27-20(28)22(26-21(27)23,16-8-3-2-4-9-16)17-10-7-12-18(14-17)25-15-19-11-5-6-13-24-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34);6-15,23H,1-5H3,(H2,29,30);2*7-14,16-17,23H,3-6,15H2,1-2H3,(H2,27,29);2-14,25H,15H2,1H3,(H2,23,26)/t28-;23-,27+;23-,26+;23-,26-;/m0001./s1.

What are the key properties of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one?

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one has a molecular weight of 2165.77 g/mol, XLogP of 21.11, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one is sourced from PubChem (CID 161332280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).