5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C99H110F3N21O7S3 — CID 159603446

About 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one

5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 159603446) has the molecular formula C99H110F3N21O7S3 and a molecular weight of 1859.30 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 159603446
• Molecular Formula: C99H110F3N21O7S3
• Molecular Weight: 1859.30 g/mol
• Exact Mass: 1857.80
• IUPAC Name: 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: CCCCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C(c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(Cc2cccc(-c3ccsc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3ccoc3)c3sccc3c2)N=C1N
• InChI: InChI=1S/C26H24N6OS.C19H23F3N4O2.C19H27N5O.C18H17N3O2S.C17H19N3OS/c1-25(2,15-28)20-7-5-17(6-8-20)22-23(33)32(4)24(29)31-26(22,3)21-10-19(14-34-21)18-9-16(11-27)12-30-13-18;1-18(10-15(27)25(2)17(23)24-18)14-7-4-8-26(11-14)16(28)12-5-3-6-13(9-12)19(20,21)22;1-4-5-6-7-8-15-14-11-13(9-10-16(14)23-22-15)19(2)12-17(25)24(3)18(20)21-19;1-18(9-15(22)21(2)17(19)20-18)13-7-11-4-6-24-16(11)14(8-13)12-3-5-23-10-12;1-17(10-15(21)20(2)16(18)19-17)9-12-4-3-5-13(8-12)14-6-7-22-11-14/h5-10,12-14,22H,1-4H3,(H2,29,31);3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H2,23,24);9-11H,4-8,12H2,1-3H3,(H2,20,21)(H,22,23);3-8,10H,9H2,1-2H3,(H2,19,20);3-8,11H,9-10H2,1-2H3,(H2,18,19)/t22?,26-;14?,18-;19-;18-;17-/m10001/s1
• InChIKey: MLTZHPZVZINMTI-NXVMNWQKSA-N
• XLogP: 16.29
• TPSA: 416.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.30
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 159603446) is 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CCCCCCc1[nH]nc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.CN1C(=O)C(c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(Cc2cccc(-c3ccsc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3ccoc3)c3sccc3c2)N=C1N.

What is the InChIKey of 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is MLTZHPZVZINMTI-NXVMNWQKSA-N. The full InChI is InChI=1S/C26H24N6OS.C19H23F3N4O2.C19H27N5O.C18H17N3O2S.C17H19N3OS/c1-25(2,15-28)20-7-5-17(6-8-20)22-23(33)32(4)24(29)31-26(22,3)21-10-19(14-34-21)18-9-16(11-27)12-30-13-18;1-18(10-15(27)25(2)17(23)24-18)14-7-4-8-26(11-14)16(28)12-5-3-6-13(9-12)19(20,21)22;1-4-5-6-7-8-15-14-11-13(9-10-16(14)23-22-15)19(2)12-17(25)24(3)18(20)21-19;1-18(9-15(22)21(2)17(19)20-18)13-7-11-4-6-24-16(11)14(8-13)12-3-5-23-10-12;1-17(10-15(21)20(2)16(18)19-17)9-12-4-3-5-13(8-12)14-6-7-22-11-14/h5-10,12-14,22H,1-4H3,(H2,29,31);3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H2,23,24);9-11H,4-8,12H2,1-3H3,(H2,20,21)(H,22,23);3-8,10H,9H2,1-2H3,(H2,19,20);3-8,11H,9-10H2,1-2H3,(H2,18,19)/t22?,26-;14?,18-;19-;18-;17-/m10001/s1.

What are the key properties of 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?

5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1859.30 g/mol, XLogP of 16.29, 17 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-thiophen-3-ylphenyl)methyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[7-(furan-3-yl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(3-hexyl-2H-indazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 159603446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).