N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

C34H35N7O4 — CID 123969694

About N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (PubChem CID 123969694) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

Molecular Properties

• Compound Name: N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
• PubChem CID: 123969694
• Molecular Formula: C34H35N7O4
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
• SMILES: Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C=CC[N+](C)([O-])C5CC5)c4)c4ncnc(N)c43)cc2)c1
• InChI: InChI=1S/C34H35N7O4/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/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37)
• InChIKey: BYDDXANKYWLGDR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 131.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The IUPAC name of N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (CID 123969694) is N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

What is the SMILES notation for N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The canonical SMILES for N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C=CC[N+](C)([O-])C5CC5)c4)c4ncnc(N)c43)cc2)c1.

What is the InChIKey of N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

The InChIKey is BYDDXANKYWLGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O4/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/h4-13,16-17,19-20,22,28H,14-15,18,21H2,1-3H3,(H2,35,36,37).

What are the key properties of N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?

N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide has a molecular weight of 605.70 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is sourced from PubChem (CID 123969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).