2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C₉₉H₁₀₁F₃N₁₆O₈S₃ — CID 159360173

About 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159360173) has the molecular formula C₉₉H₁₀₁F₃N₁₆O₈S₃ and a molecular weight of 1796.20 g/mol. Its IUPAC name is 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 159360173
• Molecular Formula: C₉₉H₁₀₁F₃N₁₆O₈S₃
• Molecular Weight: 1796.20 g/mol
• Exact Mass: 1794.71
• IUPAC Name: 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CCCCS(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
• InChI: InChI=1S/C26H28N4O3S.C25H28F2N4O3.C24H23FN4OS.C24H22N4OS/c1-2-3-18-34(32,33)29-23-16-14-20(15-17-23)19-30-24(31)26(28-25(30)27,21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-25(19-9-8-18(26)14-20(19)27)21(22(32)30(2)23(28)29-25)17-10-12-31(13-11-17)24(33)34-15-16-6-4-3-5-7-16;1-24(20-10-18(13-31-20)17-9-19(25)12-27-11-17)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;1-24(19-12-17-4-3-5-18(13-25)21(17)30-19)20(22(29)28(2)23(26)27-24)16-10-8-15(9-11-16)14-6-7-14/h4-17,29H,2-3,18-19H2,1H3,(H2,27,28);3-9,14,17,21H,10-13,15H2,1-2H3,(H2,28,29);5-14,21H,3-4H2,1-2H3,(H2,26,28);3-5,8-12,14,20H,6-7H2,1-2H3,(H2,26,27)/t;21?,25-;21-,24+;20-,24-/m.101/s1
• InChIKey: LIKZPXMMCQAWRF-GGIHCEOHSA-N
• XLogP: 16.51
• TPSA: 347.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.20
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 159360173) is 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CCCCS(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.

What is the InChIKey of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is LIKZPXMMCQAWRF-GGIHCEOHSA-N. The full InChI is InChI=1S/C26H28N4O3S.C25H28F2N4O3.C24H23FN4OS.C24H22N4OS/c1-2-3-18-34(32,33)29-23-16-14-20(15-17-23)19-30-24(31)26(28-25(30)27,21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-25(19-9-8-18(26)14-20(19)27)21(22(32)30(2)23(28)29-25)17-10-12-31(13-11-17)24(33)34-15-16-6-4-3-5-7-16;1-24(20-10-18(13-31-20)17-9-19(25)12-27-11-17)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;1-24(19-12-17-4-3-5-18(13-25)21(17)30-19)20(22(29)28(2)23(26)27-24)16-10-8-15(9-11-16)14-6-7-14/h4-17,29H,2-3,18-19H2,1H3,(H2,27,28);3-9,14,17,21H,10-13,15H2,1-2H3,(H2,28,29);5-14,21H,3-4H2,1-2H3,(H2,26,28);3-5,8-12,14,20H,6-7H2,1-2H3,(H2,26,27)/t;21?,25-;21-,24+;20-,24-/m.101/s1.

What are the key properties of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1796.20 g/mol, XLogP of 16.51, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159360173 — identifiers, structure, computed properties (public domain)

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