6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride

C54H57Cl3N14O4 — CID 157254187

IUPAC6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
SMILESCN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C/C=C/C(=O)Cl)C1CCC1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C27H28ClN7O2.C18H15ClN6O.C9H14ClNO/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;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-11(8-4-2-5-8)7-3-6-9(10)12/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);2-10,21H,1H3,(H2,20,22,23);3,6,8H,2,4-5,7H2,1H3/b7-4+;;6-3+
InChIKeyAWRPQOKRTXMXAG-RMZGEUGZSA-N
MW1072.50 g/mol
LogP8.45
Rot. Bonds14

About 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride

6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride (PubChem CID 157254187) has the molecular formula C54H57Cl3N14O4 and a molecular weight of 1072.50 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
PubChem CID157254187
Molecular FormulaC54H57Cl3N14O4
Molecular Weight1072.50 g/mol
Exact Mass1070.38
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
SMILESCN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C/C=C/C(=O)Cl)C1CCC1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1
InChIInChI=1S/C27H28ClN7O2.C18H15ClN6O.C9H14ClNO/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;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-11(8-4-2-5-8)7-3-6-9(10)12/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);2-10,21H,1H3,(H2,20,22,23);3,6,8H,2,4-5,7H2,1H3/b7-4+;;6-3+
InChIKeyAWRPQOKRTXMXAG-RMZGEUGZSA-N
XLogP8.45
TPSA213.35 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.50
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride (CID 157254187) is 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride is CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.CN(C/C=C/C(=O)Cl)C1CCC1.CNc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
The InChIKey is AWRPQOKRTXMXAG-RMZGEUGZSA-N. The full InChI is InChI=1S/C27H28ClN7O2.C18H15ClN6O.C9H14ClNO/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;1-21-12-4-8-14(9-5-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-6-2-11(19)3-7-13;1-11(8-4-2-5-8)7-3-6-9(10)12/h4,7-15,17,19H,3,5-6,16H2,1-2H3,(H2,29,30,31);2-10,21H,1H3,(H2,20,22,23);3,6,8H,2,4-5,7H2,1H3/b7-4+;;6-3+.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride?
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride has a molecular weight of 1072.50 g/mol, XLogP of 8.45, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride is sourced from PubChem (CID 157254187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).