(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C77H78Cl3N21O6 — CID 162187950

IUPAC(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C27H28ClN7O2.C26H26ClN7O2.C24H24ClN7O2/c1-32(19-5-3-6-19)16-4-7-23(36)33(2)20-12-14-22(15-13-20)35-26-24(25(29)30-17-31-26)34(27(35)37)21-10-8-18(28)9-11-21;1-31(18-9-10-18)15-3-4-22(35)32(2)19-11-13-21(14-12-19)34-25-23(24(28)29-16-30-25)33(26(34)36)20-7-5-17(27)6-8-20;1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);3-8,11-14,16,18H,9-10,15H2,1-2H3,(H2,28,29,30);4-13,15H,14H2,1-3H3,(H2,26,27,28)/b7-4+;4-3+;5-4+
InChIKeyZPXGQEAQMLQBDL-XMYRURNDSA-N
MW1499.97 g/mol
LogP10.12
Rot. Bonds20

About (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 162187950) has the molecular formula C77H78Cl3N21O6 and a molecular weight of 1499.97 g/mol. Its IUPAC name is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID162187950
Molecular FormulaC77H78Cl3N21O6
Molecular Weight1499.97 g/mol
Exact Mass1497.55
IUPAC Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C27H28ClN7O2.C26H26ClN7O2.C24H24ClN7O2/c1-32(19-5-3-6-19)16-4-7-23(36)33(2)20-12-14-22(15-13-20)35-26-24(25(29)30-17-31-26)34(27(35)37)21-10-8-18(28)9-11-21;1-31(18-9-10-18)15-3-4-22(35)32(2)19-11-13-21(14-12-19)34-25-23(24(28)29-16-30-25)33(26(34)36)20-7-5-17(27)6-8-20;1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);3-8,11-14,16,18H,9-10,15H2,1-2H3,(H2,28,29,30);4-13,15H,14H2,1-3H3,(H2,26,27,28)/b7-4+;4-3+;5-4+
InChIKeyZPXGQEAQMLQBDL-XMYRURNDSA-N
XLogP10.12
TPSA306.84 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.97
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Related Compounds

(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666886
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
CID 78057026
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 123635174
(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
CID 71263118
N-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 123572151
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86764302
(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 144769617
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 157175687
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylhex-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;hydrochloride
CID 161032256
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 158306542

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 162187950) is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.
What is the InChIKey of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is ZPXGQEAQMLQBDL-XMYRURNDSA-N. The full InChI is InChI=1S/C27H28ClN7O2.C26H26ClN7O2.C24H24ClN7O2/c1-32(19-5-3-6-19)16-4-7-23(36)33(2)20-12-14-22(15-13-20)35-26-24(25(29)30-17-31-26)34(27(35)37)21-10-8-18(28)9-11-21;1-31(18-9-10-18)15-3-4-22(35)32(2)19-11-13-21(14-12-19)34-25-23(24(28)29-16-30-25)33(26(34)36)20-7-5-17(27)6-8-20;1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);3-8,11-14,16,18H,9-10,15H2,1-2H3,(H2,28,29,30);4-13,15H,14H2,1-3H3,(H2,26,27,28)/b7-4+;4-3+;5-4+.
What are the key properties of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 1499.97 g/mol, XLogP of 10.12, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 162187950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).