3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile

C113H118ClF4N21O8S3 — CID 158929947

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 158929947) has the molecular formula C113H118ClF4N21O8S3 and a molecular weight of 2105.97 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 158929947
• Molecular Formula: C113H118ClF4N21O8S3
• Molecular Weight: 2105.97 g/mol
• Exact Mass: 2103.83
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2ccc3c(cnn3Cc3ccccc3)c2)N=C1N.COc1ccc(CNC2CCCCC2)c(-c2cccc(C3(C)N=C(N)C(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.C[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F.Cc1cnc(Cl)c(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1
• InChI: InChI=1S/C33H44N4O3.C24H21ClN4O2S.C20H21N5O.2C18H16F2N4OS/c1-22(38)37-16-14-23(15-17-37)18-30-31(39)33(2,36-32(30)34)26-9-7-8-24(19-26)29-20-28(40-3)13-12-25(29)21-35-27-10-5-4-6-11-27;1-13-8-17(21(25)27-11-13)16-10-19(32-12-16)24(2)20(22(30)29(3)23(26)28-24)15-4-5-18-14(9-15)6-7-31-18;1-20(11-18(26)24(2)19(21)23-20)16-8-9-17-15(10-16)12-22-25(17)13-14-6-4-3-5-7-14;2*1-9-16(25)24(3)17(22)23-18(9,2)15-14(20)12(8-26-15)10-4-5-13(19)11(6-10)7-21/h7-9,12-13,19-20,23,27,30,35H,4-6,10-11,14-18,21H2,1-3H3,(H2,34,36);4-12,20H,1-3H3,(H2,26,28);3-10,12H,11,13H2,1-2H3,(H2,21,23);2*4-6,8-9H,1-3H3,(H2,22,23)/t;20?,24-;20-;9-,18+;9-,18-/m.1010/s1
• InChIKey: JIXRBDPGTHCUFR-NKXIQIICSA-N
• XLogP: 19.39
• TPSA: 423.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.97
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (CID 158929947) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2ccc3c(cnn3Cc3ccccc3)c2)N=C1N.COc1ccc(CNC2CCCCC2)c(-c2cccc(C3(C)N=C(N)C(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.C[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F.Cc1cnc(Cl)c(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is JIXRBDPGTHCUFR-NKXIQIICSA-N. The full InChI is InChI=1S/C33H44N4O3.C24H21ClN4O2S.C20H21N5O.2C18H16F2N4OS/c1-22(38)37-16-14-23(15-17-37)18-30-31(39)33(2,36-32(30)34)26-9-7-8-24(19-26)29-20-28(40-3)13-12-25(29)21-35-27-10-5-4-6-11-27;1-13-8-17(21(25)27-11-13)16-10-19(32-12-16)24(2)20(22(30)29(3)23(26)28-24)15-4-5-18-14(9-15)6-7-31-18;1-20(11-18(26)24(2)19(21)23-20)16-8-9-17-15(10-16)12-22-25(17)13-14-6-4-3-5-7-14;2*1-9-16(25)24(3)17(22)23-18(9,2)15-14(20)12(8-26-15)10-4-5-13(19)11(6-10)7-21/h7-9,12-13,19-20,23,27,30,35H,4-6,10-11,14-18,21H2,1-3H3,(H2,34,36);4-12,20H,1-3H3,(H2,26,28);3-10,12H,11,13H2,1-2H3,(H2,21,23);2*4-6,8-9H,1-3H3,(H2,22,23)/t;20?,24-;20-;9-,18+;9-,18-/m.1010/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 2105.97 g/mol, XLogP of 19.39, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 158929947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).