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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

C133H134N28O17 — CID 159065355

About 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (PubChem CID 159065355) has the molecular formula C133H134N28O17 and a molecular weight of 2396.71 g/mol. Its IUPAC name is 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

Molecular Properties

• Compound Name: 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
• PubChem CID: 159065355
• Molecular Formula: C133H134N28O17
• Molecular Weight: 2396.71 g/mol
• Exact Mass: 2395.05
• IUPAC Name: 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
• SMILES: CN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)/C=C/C[N+](C)([O-])C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)/C=C/C[N+](C)([O-])C2CC2)cc(-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.C33H33N7O5.2C33H33N7O4/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;1-37(29(41)10-7-17-40(2,43)25-13-14-25)23-18-24(20-28(19-23)44-3)39-32-30(31(34)35-21-36-32)38(33(39)42)22-11-15-27(16-12-22)45-26-8-5-4-6-9-26;1-22-18-24(37(2)29(41)10-7-17-40(3,43)26-13-14-26)20-25(19-22)39-32-30(31(34)35-21-36-32)38(33(39)42)23-11-15-28(16-12-23)44-27-8-5-4-6-9-27;1-37(29(41)12-7-19-40(2,43)27-15-16-27)25-10-6-11-26(20-25)39-32-30(31(34)35-22-36-32)38(33(39)42)24-13-17-28(18-14-24)44-21-23-8-4-3-5-9-23/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37);4-12,15-16,18-21,25H,13-14,17H2,1-3H3,(H2,34,35,36);4-12,15-16,18-21,26H,13-14,17H2,1-3H3,(H2,34,35,36);3-14,17-18,20,22,27H,15-16,19,21H2,1-2H3,(H2,34,35,36)/b11-6+;2*10-7+;12-7+
• InChIKey: JYZFUSUGHYXABF-SUZCSYSDSA-N
• XLogP: 18.49
• TPSA: 534.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 39
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.71
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The IUPAC name of 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (CID 159065355) is 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

What is the SMILES notation for 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The canonical SMILES for 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is CN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)/C=C/C[N+](C)([O-])C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cc(N(C)C(=O)/C=C/C[N+](C)([O-])C2CC2)cc(-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-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The InChIKey is JYZFUSUGHYXABF-SUZCSYSDSA-N. The full InChI is InChI=1S/C34H35N7O4.C33H33N7O5.2C33H33N7O4/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;1-37(29(41)10-7-17-40(2,43)25-13-14-25)23-18-24(20-28(19-23)44-3)39-32-30(31(34)35-21-36-32)38(33(39)42)22-11-15-27(16-12-22)45-26-8-5-4-6-9-26;1-22-18-24(37(2)29(41)10-7-17-40(3,43)26-13-14-26)20-25(19-22)39-32-30(31(34)35-21-36-32)38(33(39)42)23-11-15-28(16-12-23)44-27-8-5-4-6-9-27;1-37(29(41)12-7-19-40(2,43)27-15-16-27)25-10-6-11-26(20-25)39-32-30(31(34)35-22-36-32)38(33(39)42)24-13-17-28(18-14-24)44-21-23-8-4-3-5-9-23/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37);4-12,15-16,18-21,25H,13-14,17H2,1-3H3,(H2,34,35,36);4-12,15-16,18-21,26H,13-14,17H2,1-3H3,(H2,34,35,36);3-14,17-18,20,22,27H,15-16,19,21H2,1-2H3,(H2,34,35,36)/b11-6+;2*10-7+;12-7+.

What are the key properties of 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide has a molecular weight of 2396.71 g/mol, XLogP of 18.49, 39 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-N,5-dimethylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is sourced from PubChem (CID 159065355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).