(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile

C126H124ClF4N25O10S3 — CID 158356899

About (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 158356899) has the molecular formula C126H124ClF4N25O10S3 and a molecular weight of 2356.19 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 158356899
• Molecular Formula: C126H124ClF4N25O10S3
• Molecular Weight: 2356.19 g/mol
• Exact Mass: 2353.87
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)ncn1.CCCCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1.CN1C(=O)C(C)(c2ccc(F)c(-c3ccncc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(F)ccc2F)N=C1N.COC1C(=O)N(C)C(N)=NC1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.COc1ccc(C(=O)NCc2ccc(Cl)cc2-c2cccc(C3(C)N=C(N)N(C)C3=O)c2)cc1
• InChI: InChI=1S/C29H33N5OS.C26H25ClN4O3.C25H21N5O2S.C18H17FN4O2S.C16H15FN4O.C12H13F2N3O/c1-4-5-15-34(24-12-7-6-8-13-24)16-14-25-27(35)33(3)28(31)32-29(25,2)26-18-23(20-36-26)22-11-9-10-21(17-22)19-30;1-26(24(33)31(2)25(28)30-26)19-6-4-5-17(13-19)22-14-20(27)10-7-18(22)15-29-23(32)16-8-11-21(34-3)12-9-16;1-4-5-18-12-19(28-14-27-18)17-11-21(33-13-17)25(2)22(23(31)30(3)24(26)29-25)16-6-7-20-15(10-16)8-9-32-20;1-18(15(25-3)16(24)23(2)17(21)22-18)14-7-12(9-26-14)10-4-5-13(19)11(6-10)8-20;1-16(14(22)21(2)15(18)20-16)11-3-4-13(17)12(9-11)10-5-7-19-8-6-10;1-12(6-10(18)17(2)11(15)16-12)8-5-7(13)3-4-9(8)14/h6-13,17-18,20,25H,4-5,14-16H2,1-3H3,(H2,31,32);4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);6-14,22H,1-3H3,(H2,26,29);4-7,9,15H,1-3H3,(H2,21,22);3-9H,1-2H3,(H2,18,20);3-5H,6H2,1-2H3,(H2,15,16)/t25?,29-;;22?,25-;;;12-/m0.1..0/s1
• InChIKey: GSZILHPHXRXASV-LOOJCNHASA-N
• XLogP: 19.35
• TPSA: 502.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.19
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 158356899) is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile is CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)ncn1.CCCCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1.CN1C(=O)C(C)(c2ccc(F)c(-c3ccncc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(F)ccc2F)N=C1N.COC1C(=O)N(C)C(N)=NC1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.COc1ccc(C(=O)NCc2ccc(Cl)cc2-c2cccc(C3(C)N=C(N)N(C)C3=O)c2)cc1.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is GSZILHPHXRXASV-LOOJCNHASA-N. The full InChI is InChI=1S/C29H33N5OS.C26H25ClN4O3.C25H21N5O2S.C18H17FN4O2S.C16H15FN4O.C12H13F2N3O/c1-4-5-15-34(24-12-7-6-8-13-24)16-14-25-27(35)33(3)28(31)32-29(25,2)26-18-23(20-36-26)22-11-9-10-21(17-22)19-30;1-26(24(33)31(2)25(28)30-26)19-6-4-5-17(13-19)22-14-20(27)10-7-18(22)15-29-23(32)16-8-11-21(34-3)12-9-16;1-4-5-18-12-19(28-14-27-18)17-11-21(33-13-17)25(2)22(23(31)30(3)24(26)29-25)16-6-7-20-15(10-16)8-9-32-20;1-18(15(25-3)16(24)23(2)17(21)22-18)14-7-12(9-26-14)10-4-5-13(19)11(6-10)8-20;1-16(14(22)21(2)15(18)20-16)11-3-4-13(17)12(9-11)10-5-7-19-8-6-10;1-12(6-10(18)17(2)11(15)16-12)8-5-7(13)3-4-9(8)14/h6-13,17-18,20,25H,4-5,14-16H2,1-3H3,(H2,31,32);4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);6-14,22H,1-3H3,(H2,26,29);4-7,9,15H,1-3H3,(H2,21,22);3-9H,1-2H3,(H2,18,20);3-5H,6H2,1-2H3,(H2,15,16)/t25?,29-;;22?,25-;;;12-/m0.1..0/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 2356.19 g/mol, XLogP of 19.35, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-4-methoxybenzamide;2-amino-5-(4-fluoro-3-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one;5-[5-(2-amino-5-methoxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 158356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).