(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C₁₀₁H₉₅F₄N₁₇O₇S₄ — CID 158534386

About (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 158534386) has the molecular formula C₁₀₁H₉₅F₄N₁₇O₇S₄ and a molecular weight of 1863.24 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 158534386
• Molecular Formula: C₁₀₁H₉₅F₄N₁₇O₇S₄
• Molecular Weight: 1863.24 g/mol
• Exact Mass: 1861.64
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C)Oc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CC(C)Oc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N
• InChI: InChI=1S/2C26H26N4O2S.C25H24FN5OS.C24H19F3N4O2S/c2*1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27;1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;1-23(19-10-15(12-34-19)17-5-4-16(11-29-17)24(25,26)27)20(21(32)31(2)22(28)30-23)14-3-6-18-13(9-14)7-8-33-18/h2*5-13,15-16,23H,1-4H3,(H2,28,29);5-13,21H,1-4H3,(H2,28,30);3-12,20H,1-2H3,(H2,28,30)/t23-,26+;23-,26-;21-,25-;20?,23-/m0111/s1
• InChIKey: HNTOAPLXRPGMIE-BXIJOMBVSA-N
• XLogP: 19.62
• TPSA: 363.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.24
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 158534386) is (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CC(C)Oc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CC(C)Oc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is HNTOAPLXRPGMIE-BXIJOMBVSA-N. The full InChI is InChI=1S/2C26H26N4O2S.C25H24FN5OS.C24H19F3N4O2S/c2*1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27;1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;1-23(19-10-15(12-34-19)17-5-4-16(11-29-17)24(25,26)27)20(21(32)31(2)22(28)30-23)14-3-6-18-13(9-14)7-8-33-18/h2*5-13,15-16,23H,1-4H3,(H2,28,29);5-13,21H,1-4H3,(H2,28,30);3-12,20H,1-2H3,(H2,28,30)/t23-,26+;23-,26-;21-,25-;20?,23-/m0111/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 1863.24 g/mol, XLogP of 19.62, 17 rotatable bonds, 4 hydrogen bond donors, and 24 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-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 158534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158534386 — identifiers, structure, computed properties (public domain)

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