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

C34H35N7O5 — CID 123438477

IUPACN-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESCOc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CC[N+](C)([O-])C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1
InChIInChI=1S/C34H35N7O5/c1-38(30(42)13-8-18-41(2,44)27-15-16-27)24-11-7-12-25(19-24)40-33-31(32(35)36-22-37-33)39(34(40)43)26-14-17-28(29(20-26)45-3)46-21-23-9-5-4-6-10-23/h4-14,17,19-20,22,27H,15-16,18,21H2,1-3H3,(H2,35,36,37)
InChIKeyHVRMPJRFIPECSZ-UHFFFAOYSA-N
MW621.70 g/mol
LogP4.37
Rot. Bonds11

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

N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (PubChem CID 123438477) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

Molecular Properties

Compound NameN-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
PubChem CID123438477
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC NameN-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESCOc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CC[N+](C)([O-])C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1
InChIInChI=1S/C34H35N7O5/c1-38(30(42)13-8-18-41(2,44)27-15-16-27)24-11-7-12-25(19-24)40-33-31(32(35)36-22-37-33)39(34(40)43)26-14-17-28(29(20-26)45-3)46-21-23-9-5-4-6-10-23/h4-14,17,19-20,22,27H,15-16,18,21H2,1-3H3,(H2,35,36,37)
InChIKeyHVRMPJRFIPECSZ-UHFFFAOYSA-N
XLogP4.37
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(E)-N-(3-(6-amino-7-(4-cyclopropoxyphenyl)-8-oxo-7H-purin-9(8H)-yl)phenyl)-4-(dimethylamino)-N-methylbut-2-enamide
CID 117779336
(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 89725338
(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 89725466
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 89725631
tert-butyl N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-methylcarbamate
CID 89725642
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
CID 89725966
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl(oxolan-3-yl)amino]but-2-enamide
CID 89725968
6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-2,4-dihydro-3,1-benzoxazin-7-yl]-7-[4-(3-fluorophenoxy)phenyl]purin-8-one
CID 117784063
N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
CID 117784079
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
CID 117784084
[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-dimethyl-(oxolan-3-yl)azanium
CID 117784093
N-[(E)-4-[6-[6-amino-7-[4-(3-fluorophenoxy)-2-methylphenyl]-8-oxopurin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
CID 117784094

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The IUPAC name of N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (CID 123438477) is N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-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-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The canonical SMILES for N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is COc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)C=CC[N+](C)([O-])C4CC4)c3)c3ncnc(N)c32)ccc1OCc1ccccc1.
What is the InChIKey of N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The InChIKey is HVRMPJRFIPECSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-38(30(42)13-8-18-41(2,44)27-15-16-27)24-11-7-12-25(19-24)40-33-31(32(35)36-22-37-33)39(34(40)43)26-14-17-28(29(20-26)45-3)46-21-23-9-5-4-6-10-23/h4-14,17,19-20,22,27H,15-16,18,21H2,1-3H3,(H2,35,36,37).
What are the key properties of N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide has a molecular weight of 621.70 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[6-amino-7-(3-methoxy-4-phenylmethoxyphenyl)-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is sourced from PubChem (CID 123438477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).