2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C99H99F4N17O6S4 — CID 157256649

About 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 157256649) has the molecular formula C99H99F4N17O6S4 and a molecular weight of 1827.25 g/mol. Its IUPAC name is 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 157256649
• Molecular Formula: C99H99F4N17O6S4
• Molecular Weight: 1827.25 g/mol
• Exact Mass: 1825.68
• IUPAC Name: 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(S(C)=O)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(S(C)=O)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.Cc1ccc(N2CCC([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)CC2)cc1
• InChI: InChI=1S/C29H31N5OS.C28H22N6OS.2C21H23F2N3O2S/c1-19-7-9-24(10-8-19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-6-4-5-20(15-22)17-30;1-27(23-12-20-19-11-16(13-29)3-8-21(19)32-14-22(20)36-23)24(25(35)34(2)26(31)33-27)17-4-6-18(7-5-17)28(15-30)9-10-28;2*1-20(15-6-5-7-16(12-15)29(4)28)17(18(27)26(3)19(24)25-20)13-8-10-14(11-9-13)21(2,22)23/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32);3-8,11-12,14,24H,9-10H2,1-2H3,(H2,31,33);2*5-12,17H,1-4H3,(H2,24,25)/t26-,29-;24-,27+;17-,20+,29?;17-,20-,29?/m1001/s1
• InChIKey: AWYWESCQRUWSLV-MDDUHGEOSA-N
• XLogP: 16.43
• TPSA: 356.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.25
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 157256649) is 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(S(C)=O)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(S(C)=O)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.Cc1ccc(N2CCC([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)CC2)cc1.

What is the InChIKey of 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is AWYWESCQRUWSLV-MDDUHGEOSA-N. The full InChI is InChI=1S/C29H31N5OS.C28H22N6OS.2C21H23F2N3O2S/c1-19-7-9-24(10-8-19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-6-4-5-20(15-22)17-30;1-27(23-12-20-19-11-16(13-29)3-8-21(19)32-14-22(20)36-23)24(25(35)34(2)26(31)33-27)17-4-6-18(7-5-17)28(15-30)9-10-28;2*1-20(15-6-5-7-16(12-15)29(4)28)17(18(27)26(3)19(24)25-20)13-8-10-14(11-9-13)21(2,22)23/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32);3-8,11-12,14,24H,9-10H2,1-2H3,(H2,31,33);2*5-12,17H,1-4H3,(H2,24,25)/t26-,29-;24-,27+;17-,20+,29?;17-,20-,29?/m1001/s1.

What are the key properties of 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1827.25 g/mol, XLogP of 16.43, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 157256649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).