(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one

C118H120BrF4I2N21O7S2 — CID 157336881

IUPAC(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one
SMILESC=CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.CC(C)C(CO)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](c2cccc(-c3cncc(Br)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/2C25H22F2N4OS.C20H23N3O2.C18H17BrN4O.2C15H18IN3O/c2*1-24(20-12-11-19(33-20)17-6-4-5-15(13-17)14-28)21(22(32)31(3)23(29)30-24)16-7-9-18(10-8-16)25(2,26)27;1-14(2)17(13-24)23-18(25)20(22-19(23)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12;2*1-4-6-12-13(20)19(3)14(17)18-15(12,2)10-7-5-8-11(16)9-10/h2*4-13,21H,1-3H3,(H2,29,30);3-12,14,17,24H,13H2,1-2H3,(H2,21,22);2-4,7-10,13H,5-6H2,1H3,(H2,20,22);2*4-5,7-9,12H,1,6H2,2-3H3,(H2,17,18)/t21-,24+;21-,24-;;18-;12-,15+;12-,15-/m01.001/s1
InChIKeyBFXZAVUXRGBFEC-ZBRFNCTBSA-N
MW2418.24 g/mol
LogP20.35
Rot. Bonds22

About (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one

(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one (PubChem CID 157336881) has the molecular formula C118H120BrF4I2N21O7S2 and a molecular weight of 2418.24 g/mol. Its IUPAC name is (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one
PubChem CID157336881
Molecular FormulaC118H120BrF4I2N21O7S2
Molecular Weight2418.24 g/mol
Exact Mass2415.63
IUPAC Name(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one
SMILESC=CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.CC(C)C(CO)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](c2cccc(-c3cncc(Br)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/2C25H22F2N4OS.C20H23N3O2.C18H17BrN4O.2C15H18IN3O/c2*1-24(20-12-11-19(33-20)17-6-4-5-15(13-17)14-28)21(22(32)31(3)23(29)30-24)16-7-9-18(10-8-16)25(2,26)27;1-14(2)17(13-24)23-18(25)20(22-19(23)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12;2*1-4-6-12-13(20)19(3)14(17)18-15(12,2)10-7-5-8-11(16)9-10/h2*4-13,21H,1-3H3,(H2,29,30);3-12,14,17,24H,13H2,1-2H3,(H2,21,22);2-4,7-10,13H,5-6H2,1H3,(H2,20,22);2*4-5,7-9,12H,1,6H2,2-3H3,(H2,17,18)/t21-,24+;21-,24-;;18-;12-,15+;12-,15-/m01.001/s1
InChIKeyBFXZAVUXRGBFEC-ZBRFNCTBSA-N
XLogP20.35
TPSA432.84 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002418.24
LogP ≤ 520.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The IUPAC name of (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one (CID 157336881) is (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one is C=CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(I)c1.CC(C)C(CO)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](c2cccc(-c3cncc(Br)c3)c2)(C2CC2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The InChIKey is BFXZAVUXRGBFEC-ZBRFNCTBSA-N. The full InChI is InChI=1S/2C25H22F2N4OS.C20H23N3O2.C18H17BrN4O.2C15H18IN3O/c2*1-24(20-12-11-19(33-20)17-6-4-5-15(13-17)14-28)21(22(32)31(3)23(29)30-24)16-7-9-18(10-8-16)25(2,26)27;1-14(2)17(13-24)23-18(25)20(22-19(23)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12;2*1-4-6-12-13(20)19(3)14(17)18-15(12,2)10-7-5-8-11(16)9-10/h2*4-13,21H,1-3H3,(H2,29,30);3-12,14,17,24H,13H2,1-2H3,(H2,21,22);2-4,7-10,13H,5-6H2,1H3,(H2,20,22);2*4-5,7-9,12H,1,6H2,2-3H3,(H2,17,18)/t21-,24+;21-,24-;;18-;12-,15+;12-,15-/m01.001/s1.
What are the key properties of (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one?
(5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one has a molecular weight of 2418.24 g/mol, XLogP of 20.35, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;2-amino-3-(1-hydroxy-3-methylbutan-2-yl)-5,5-diphenylimidazol-4-one;(5S,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(3-iodophenyl)-3,6-dimethyl-5-prop-2-enyl-5H-pyrimidin-4-one is sourced from PubChem (CID 157336881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).