N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

C98H94FN21O14 — CID 157101545

IUPACN-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESCN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/C[N+](C)([O-])C1CC1.C[N+]([O-])(C/C=C/C(=O)N1CCOc2ccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)cc21)C1CC1
InChIInChI=1S/C33H31N7O5.C33H33N7O5.C32H30FN7O4/c1-40(43,24-12-13-24)18-5-8-29(41)37-17-19-44-28-16-11-23(20-27(28)37)39-32-30(31(34)35-21-36-32)38(33(39)42)22-9-14-26(15-10-22)45-25-6-3-2-4-7-25;1-37(29(41)10-7-19-40(2,43)24-14-15-24)27-20-23(13-18-28(27)44-3)39-32-30(31(34)35-21-36-32)38(33(39)42)22-11-16-26(17-12-22)45-25-8-5-4-6-9-25;1-37(28(41)10-5-17-40(2,43)25-13-14-25)23-7-4-8-24(19-23)39-31-29(30(34)35-20-36-31)38(32(39)42)22-11-15-26(16-12-22)44-27-9-3-6-21(33)18-27/h2-11,14-16,20-21,24H,12-13,17-19H2,1H3,(H2,34,35,36);4-13,16-18,20-21,24H,14-15,19H2,1-3H3,(H2,34,35,36);3-12,15-16,18-20,25H,13-14,17H2,1-2H3,(H2,34,35,36)/b8-5+;10-7+;10-5+
InChIKeyAFUYEBDDVAGXPT-DHDWPRTHSA-N
MW1808.96 g/mol
LogP13.63
Rot. Bonds27

About N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide

N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (PubChem CID 157101545) has the molecular formula C98H94FN21O14 and a molecular weight of 1808.96 g/mol. Its IUPAC name is N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.

Molecular Properties

Compound NameN-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
PubChem CID157101545
Molecular FormulaC98H94FN21O14
Molecular Weight1808.96 g/mol
Exact Mass1807.73
IUPAC NameN-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
SMILESCN(C(=O)/C=C/C[N+](C)([O-])C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/C[N+](C)([O-])C1CC1.C[N+]([O-])(C/C=C/C(=O)N1CCOc2ccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)cc21)C1CC1
InChIInChI=1S/C33H31N7O5.C33H33N7O5.C32H30FN7O4/c1-40(43,24-12-13-24)18-5-8-29(41)37-17-19-44-28-16-11-23(20-27(28)37)39-32-30(31(34)35-21-36-32)38(33(39)42)22-9-14-26(15-10-22)45-25-6-3-2-4-7-25;1-37(29(41)10-7-19-40(2,43)24-14-15-24)27-20-23(13-18-28(27)44-3)39-32-30(31(34)35-21-36-32)38(33(39)42)22-11-16-26(17-12-22)45-25-8-5-4-6-9-25;1-37(28(41)10-5-17-40(2,43)25-13-14-25)23-7-4-8-24(19-23)39-31-29(30(34)35-20-36-31)38(32(39)42)22-11-15-26(16-12-22)44-27-9-3-6-21(33)18-27/h2-11,14-16,20-21,24H,12-13,17-19H2,1H3,(H2,34,35,36);4-13,16-18,20-21,24H,14-15,19H2,1-3H3,(H2,34,35,36);3-12,15-16,18-20,25H,13-14,17H2,1-2H3,(H2,34,35,36)/b8-5+;10-7+;10-5+
InChIKeyAFUYEBDDVAGXPT-DHDWPRTHSA-N
XLogP13.63
TPSA412.45 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.96
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

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 N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-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-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 89725338
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
6-amino-9-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-7-[4-(3-fluorophenoxy)phenyl]purin-8-one
CID 89725922
(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-7-[4-(3-fluorophenoxy)phenyl]-9-[4-[(E)-4-[methoxy(methyl)amino]but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]purin-8-one
CID 89737320
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-[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
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The IUPAC name of N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide (CID 157101545) is N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide.
What is the SMILES notation for N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The canonical SMILES for N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-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(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/C[N+](C)([O-])C1CC1.C[N+]([O-])(C/C=C/C(=O)N1CCOc2ccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)cc21)C1CC1.
What is the InChIKey of N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
The InChIKey is AFUYEBDDVAGXPT-DHDWPRTHSA-N. The full InChI is InChI=1S/C33H31N7O5.C33H33N7O5.C32H30FN7O4/c1-40(43,24-12-13-24)18-5-8-29(41)37-17-19-44-28-16-11-23(20-27(28)37)39-32-30(31(34)35-21-36-32)38(33(39)42)22-9-14-26(15-10-22)45-25-6-3-2-4-7-25;1-37(29(41)10-7-19-40(2,43)24-14-15-24)27-20-23(13-18-28(27)44-3)39-32-30(31(34)35-21-36-32)38(33(39)42)22-11-16-26(17-12-22)45-25-8-5-4-6-9-25;1-37(28(41)10-5-17-40(2,43)25-13-14-25)23-7-4-8-24(19-23)39-31-29(30(34)35-20-36-31)38(32(39)42)22-11-15-26(16-12-22)44-27-9-3-6-21(33)18-27/h2-11,14-16,20-21,24H,12-13,17-19H2,1H3,(H2,34,35,36);4-13,16-18,20-21,24H,14-15,19H2,1-3H3,(H2,34,35,36);3-12,15-16,18-20,25H,13-14,17H2,1-2H3,(H2,34,35,36)/b8-5+;10-7+;10-5+.
What are the key properties of N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide?
N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide has a molecular weight of 1808.96 g/mol, XLogP of 13.63, 27 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[6-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide;N-[(E)-4-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide is sourced from PubChem (CID 157101545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).