N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide

C99H92FN21O12 — CID 157192907

About N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide

N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide (PubChem CID 157192907) has the molecular formula C99H92FN21O12 and a molecular weight of 1786.96 g/mol. Its IUPAC name is N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide
• PubChem CID: 157192907
• Molecular Formula: C99H92FN21O12
• Molecular Weight: 1786.96 g/mol
• Exact Mass: 1785.72
• IUPAC Name: N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide
• SMILES: CN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/c1cccc[n+]1[O-])c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/C[N+](C)([O-])C5CC5)c4)c4ncnc(N)c43)cc2)c1
• InChI: InChI=1S/C34H35N7O4.C33H32FN7O4.C32H25N7O4/c1-23-7-4-8-24(19-23)21-45-29-16-12-25(13-17-29)39-31-32(35)36-22-37-33(31)40(34(39)43)27-10-5-9-26(20-27)38(2)30(42)11-6-18-41(3,44)28-14-15-28;1-38(29(42)10-5-17-41(2,44)27-13-14-27)25-8-4-9-26(19-25)40-32-30(31(35)36-21-37-32)39(33(40)43)24-11-15-28(16-12-24)45-20-22-6-3-7-23(34)18-22;1-36(28(40)18-15-22-8-5-6-19-37(22)42)24-9-7-10-25(20-24)39-31-29(30(33)34-21-35-31)38(32(39)41)23-13-16-27(17-14-23)43-26-11-3-2-4-12-26/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37);3-12,15-16,18-19,21,27H,13-14,17,20H2,1-2H3,(H2,35,36,37);2-21H,1H3,(H2,33,34,35)/b11-6+;10-5+;18-15+
• InChIKey: APXHDLPFPRIDEC-HLIYZCOGSA-N
• XLogP: 13.42
• TPSA: 397.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1786.96
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide?

The IUPAC name of N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide (CID 157192907) is N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide.

What is the SMILES notation for N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide?

The canonical SMILES for N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide is CN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/c1cccc[n+]1[O-])c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/C[N+](C)([O-])C5CC5)c4)c4ncnc(N)c43)cc2)c1.

What is the InChIKey of N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide?

The InChIKey is APXHDLPFPRIDEC-HLIYZCOGSA-N. The full InChI is InChI=1S/C34H35N7O4.C33H32FN7O4.C32H25N7O4/c1-23-7-4-8-24(19-23)21-45-29-16-12-25(13-17-29)39-31-32(35)36-22-37-33(31)40(34(39)43)27-10-5-9-26(20-27)38(2)30(42)11-6-18-41(3,44)28-14-15-28;1-38(29(42)10-5-17-41(2,44)27-13-14-27)25-8-4-9-26(19-25)40-32-30(31(35)36-21-37-32)39(33(40)43)24-11-15-28(16-12-24)45-20-22-6-3-7-23(34)18-22;1-36(28(40)18-15-22-8-5-6-19-37(22)42)24-9-7-10-25(20-24)39-31-29(30(33)34-21-35-31)38(32(39)41)23-13-16-27(17-14-23)43-26-11-3-2-4-12-26/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37);3-12,15-16,18-19,21,27H,13-14,17,20H2,1-2H3,(H2,35,36,37);2-21H,1H3,(H2,33,34,35)/b11-6+;10-5+;18-15+.

What are the key properties of N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide?

N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide has a molecular weight of 1786.96 g/mol, XLogP of 13.42, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-4-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-(1-oxidopyridin-1-ium-2-yl)prop-2-enamide is sourced from PubChem (CID 157192907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).