5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C111H114F3IN22O6S2 — CID 160987000

About 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 160987000) has the molecular formula C111H114F3IN22O6S2 and a molecular weight of 2100.31 g/mol. Its IUPAC name is 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 160987000
• Molecular Formula: C111H114F3IN22O6S2
• Molecular Weight: 2100.31 g/mol
• Exact Mass: 2098.77
• IUPAC Name: 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C(C/C=C/c2ccccc2I)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(C#N)c(F)s2)N=C1N.CN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(cnn3-c3ccccn3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCCCC1
• InChI: InChI=1S/C26H23IN4OS.C25H32N4O.C23H24N4O2.C19H17F3N4OS.C18H18N6O/c1-26(23-14-20(16-33-23)19-10-5-7-17(13-19)15-28)21(24(32)31(2)25(29)30-26)11-6-9-18-8-3-4-12-22(18)27;26-24-27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23(30)29(24)20-12-4-11-19-28-17-9-3-10-18-28;1-22(18-6-3-5-15(13-18)14-24)19(20(28)27(2)21(25)26-22)16-7-9-17(10-8-16)23(29)11-4-12-23;1-18(13-8-11(9-23)15(20)28-13)14(16(27)26(3)17(24)25-18)10-4-6-12(7-5-10)19(2,21)22;1-18(10-16(25)23(2)17(19)22-18)13-6-7-14-12(9-13)11-21-24(14)15-5-3-4-8-20-15/h3-10,12-14,16,21H,11H2,1-2H3,(H2,29,30);1-2,5-8,13-16H,3-4,9-12,17-20H2,(H2,26,27);3,5-10,13,19,29H,4,11-12H2,1-2H3,(H2,25,26);4-8,14H,1-3H3,(H2,24,25);3-9,11H,10H2,1-2H3,(H2,19,22)/b9-6+;;;;/t21?,26-;;19?,22-;14?,18-;18-/m0.110/s1
• InChIKey: TUCLFRZDVCEKHV-ACTVUMOHSA-N
• XLogP: 17.54
• TPSA: 419.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.31
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 160987000) is 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C/C=C/c2ccccc2I)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(C#N)c(F)s2)N=C1N.CN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3c(cnn3-c3ccccn3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCCCC1.

What is the InChIKey of 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is TUCLFRZDVCEKHV-ACTVUMOHSA-N. The full InChI is InChI=1S/C26H23IN4OS.C25H32N4O.C23H24N4O2.C19H17F3N4OS.C18H18N6O/c1-26(23-14-20(16-33-23)19-10-5-7-17(13-19)15-28)21(24(32)31(2)25(29)30-26)11-6-9-18-8-3-4-12-22(18)27;26-24-27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23(30)29(24)20-12-4-11-19-28-17-9-3-10-18-28;1-22(18-6-3-5-15(13-18)14-24)19(20(28)27(2)21(25)26-22)16-7-9-17(10-8-16)23(29)11-4-12-23;1-18(13-8-11(9-23)15(20)28-13)14(16(27)26(3)17(24)25-18)10-4-6-12(7-5-10)19(2,21)22;1-18(10-16(25)23(2)17(19)22-18)13-6-7-14-12(9-13)11-21-24(14)15-5-3-4-8-20-15/h3-10,12-14,16,21H,11H2,1-2H3,(H2,29,30);1-2,5-8,13-16H,3-4,9-12,17-20H2,(H2,26,27);3,5-10,13,19,29H,4,11-12H2,1-2H3,(H2,25,26);4-8,14H,1-3H3,(H2,24,25);3-9,11H,10H2,1-2H3,(H2,19,22)/b9-6+;;;;/t21?,26-;;19?,22-;14?,18-;18-/m0.110/s1.

What are the key properties of 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2100.31 g/mol, XLogP of 17.54, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophene-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-pyridin-2-ylindazol-5-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(5-piperidin-1-ylpentyl)imidazol-4-one;3-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-[(E)-3-(2-iodophenyl)prop-2-enyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 160987000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).