(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

C92H87N21O12 — CID 157323401

IUPAC(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESC[N+](C)([O-])C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1
InChIInChI=1S/C32H31N7O4.C31H29N7O4.C29H27N7O4/c1-39(42,25-10-6-11-25)19-7-14-28(40)36-22-8-5-9-24(20-22)38-31-29(30(33)34-21-35-31)37(32(38)41)23-15-17-27(18-16-23)43-26-12-3-2-4-13-26;1-38(41,24-14-15-24)18-6-11-27(39)35-21-7-5-8-23(19-21)37-30-28(29(32)33-20-34-30)36(31(37)40)22-12-16-26(17-13-22)42-25-9-3-2-4-10-25;1-36(2,39)17-7-12-25(37)33-20-8-6-9-22(18-20)35-28-26(27(30)31-19-32-28)34(29(35)38)21-13-15-24(16-14-21)40-23-10-4-3-5-11-23/h2-5,7-9,12-18,20-21,25H,6,10-11,19H2,1H3,(H,36,40)(H2,33,34,35);2-13,16-17,19-20,24H,14-15,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32)/b14-7+;11-6+;12-7+
InChIKeyBEKZEVIIZBZTAA-VKLSPNFSSA-N
MW1678.84 g/mol
LogP13.50
Rot. Bonds26

About (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (PubChem CID 157323401) has the molecular formula C92H87N21O12 and a molecular weight of 1678.84 g/mol. Its IUPAC name is (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

Molecular Properties

Compound Name(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
PubChem CID157323401
Molecular FormulaC92H87N21O12
Molecular Weight1678.84 g/mol
Exact Mass1677.68
IUPAC Name(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESC[N+](C)([O-])C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1
InChIInChI=1S/C32H31N7O4.C31H29N7O4.C29H27N7O4/c1-39(42,25-10-6-11-25)19-7-14-28(40)36-22-8-5-9-24(20-22)38-31-29(30(33)34-21-35-31)37(32(38)41)23-15-17-27(18-16-23)43-26-12-3-2-4-13-26;1-38(41,24-14-15-24)18-6-11-27(39)35-21-7-5-8-23(19-21)37-30-28(29(32)33-20-34-30)36(31(37)40)22-12-16-26(17-13-22)42-25-9-3-2-4-10-25;1-36(2,39)17-7-12-25(37)33-20-8-6-9-22(18-20)35-28-26(27(30)31-19-32-28)34(29(35)38)21-13-15-24(16-14-21)40-23-10-4-3-5-11-23/h2-5,7-9,12-18,20-21,25H,6,10-11,19H2,1H3,(H,36,40)(H2,33,34,35);2-13,16-17,19-20,24H,14-15,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32)/b14-7+;11-6+;12-7+
InChIKeyBEKZEVIIZBZTAA-VKLSPNFSSA-N
XLogP13.50
TPSA420.36 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.84
LogP ≤ 513.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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'}

Analyze (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide with MolForge

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Related Compounds

(E)-N-(3-(6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)phenyl)-N-methyl-4-morpholinobut-2-enamide
CID 117778824
(E)-N-(3-(6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)phenyl)-N-methyl-4-(pyrrolidin-1-yl)but-2-enamide
CID 117806984
6-amino-9-[(3R)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 89455287
(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
N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl(oxolan-3-yl)amino]but-2-enamide
CID 89725817
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
CID 89725912
(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
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
[(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-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
CID 117784095
[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]anilino]-4-oxobut-2-enyl]-dimethyl-(oxolan-3-yl)azanium
CID 117784101

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The IUPAC name of (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (CID 157323401) is (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.
What is the SMILES notation for (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The canonical SMILES for (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is C[N+](C)([O-])C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.C[N+]([O-])(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1.
What is the InChIKey of (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The InChIKey is BEKZEVIIZBZTAA-VKLSPNFSSA-N. The full InChI is InChI=1S/C32H31N7O4.C31H29N7O4.C29H27N7O4/c1-39(42,25-10-6-11-25)19-7-14-28(40)36-22-8-5-9-24(20-22)38-31-29(30(33)34-21-35-31)37(32(38)41)23-15-17-27(18-16-23)43-26-12-3-2-4-13-26;1-38(41,24-14-15-24)18-6-11-27(39)35-21-7-5-8-23(19-21)37-30-28(29(32)33-20-34-30)36(31(37)40)22-12-16-26(17-13-22)42-25-9-3-2-4-10-25;1-36(2,39)17-7-12-25(37)33-20-8-6-9-22(18-20)35-28-26(27(30)31-19-32-28)34(29(35)38)21-13-15-24(16-14-21)40-23-10-4-3-5-11-23/h2-5,7-9,12-18,20-21,25H,6,10-11,19H2,1H3,(H,36,40)(H2,33,34,35);2-13,16-17,19-20,24H,14-15,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32)/b14-7+;11-6+;12-7+.
What are the key properties of (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide has a molecular weight of 1678.84 g/mol, XLogP of 13.50, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N,N-dimethyl-4-oxobut-2-en-1-amine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclobutanamine oxide;N-[(E)-4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is sourced from PubChem (CID 157323401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).