(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C123H113N31O11 — CID 162136501

About (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 162136501) has the molecular formula C123H113N31O11 and a molecular weight of 2201.46 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 162136501
• Molecular Formula: C123H113N31O11
• Molecular Weight: 2201.46 g/mol
• Exact Mass: 2199.92
• IUPAC Name: (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CC/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3cnc4ccccc4c3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(-c5ncccn5)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C35H32N10O3.C31H29N7O3.C29H28N8O2.C28H24N6O3/c1-42(2)19-6-12-29(46)43(3)27-10-5-11-28(21-27)45-33-30(31(36)39-22-40-33)44(35(45)48)26-15-13-23(14-16-26)34(47)41-25-9-4-8-24(20-25)32-37-17-7-18-38-32;1-35(2)18-8-13-26(39)36(3)24-11-7-12-25(19-24)38-30-27(29(32)33-20-34-30)37(31(38)41)23-16-14-22(15-17-23)28(40)21-9-5-4-6-10-21;1-34(20-12-13-20)14-6-11-25(38)35(2)21-8-5-9-22(16-21)37-28-26(27(30)32-18-33-28)36(29(37)39)23-15-19-7-3-4-10-24(19)31-17-23;1-2-3-12-24(35)32-19-8-7-9-21(17-19)34-27-25(26(29)30-18-31-27)33(28(34)36)20-13-15-23(16-14-20)37-22-10-5-4-6-11-22/h4-18,20-22H,19H2,1-3H3,(H,41,47)(H2,36,39,40);4-17,19-20H,18H2,1-3H3,(H2,32,33,34);3-11,15-18,20H,12-14H2,1-2H3,(H2,30,32,33);3-18H,2H2,1H3,(H,32,35)(H2,29,30,31)/b12-6+;13-8+;11-6+;12-3+
• InChIKey: ZJIYICPMBFLKGJ-QPYUILLBSA-N
• XLogP: 15.57
• TPSA: 508.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.46
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 162136501) is (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CC/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3cnc4ccccc4c3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(-c5ncccn5)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is ZJIYICPMBFLKGJ-QPYUILLBSA-N. The full InChI is InChI=1S/C35H32N10O3.C31H29N7O3.C29H28N8O2.C28H24N6O3/c1-42(2)19-6-12-29(46)43(3)27-10-5-11-28(21-27)45-33-30(31(36)39-22-40-33)44(35(45)48)26-15-13-23(14-16-26)34(47)41-25-9-4-8-24(20-25)32-37-17-7-18-38-32;1-35(2)18-8-13-26(39)36(3)24-11-7-12-25(19-24)38-30-27(29(32)33-20-34-30)37(31(38)41)23-16-14-22(15-17-23)28(40)21-9-5-4-6-10-21;1-34(20-12-13-20)14-6-11-25(38)35(2)21-8-5-9-22(16-21)37-28-26(27(30)32-18-33-28)36(29(37)39)23-15-19-7-3-4-10-24(19)31-17-23;1-2-3-12-24(35)32-19-8-7-9-21(17-19)34-27-25(26(29)30-18-31-27)33(28(34)36)20-13-15-23(16-14-20)37-22-10-5-4-6-11-22/h4-18,20-22H,19H2,1-3H3,(H,41,47)(H2,36,39,40);4-17,19-20H,18H2,1-3H3,(H2,32,33,34);3-11,15-18,20H,12-14H2,1-2H3,(H2,30,32,33);3-18H,2H2,1H3,(H,32,35)(H2,29,30,31)/b12-6+;13-8+;11-6+;12-3+.

What are the key properties of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 2201.46 g/mol, XLogP of 15.57, 31 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 162136501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).