N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide

C70H68ClN19O8 — CID 159422796

About N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide

N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 159422796) has the molecular formula C70H68ClN19O8 and a molecular weight of 1338.89 g/mol. Its IUPAC name is N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide
• PubChem CID: 159422796
• Molecular Formula: C70H68ClN19O8
• Molecular Weight: 1338.89 g/mol
• Exact Mass: 1337.52
• IUPAC Name: N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C
• InChI: InChI=1S/C26H29N7O3.C23H22N6O3.C21H17ClN6O2/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-5-19(30)27(3)15-8-10-16(11-9-15)29-22-20(21(24)25-13-26-22)28(23(29)31)17-7-6-14(2)18(12-17)32-4;1-3-17(29)26(2)14-8-10-16(11-9-14)28-20-18(19(23)24-12-25-20)27(21(28)30)15-6-4-13(22)5-7-15/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29);5-13H,1H2,2-4H3,(H2,24,25,26);3-12H,1H2,2H3,(H2,23,24,25)/b7-6+
• InChIKey: LPYXCVPDWGWQBY-KMXZHCNGSA-N
• XLogP: 8.13
• TPSA: 318.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide (CID 159422796) is N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cc1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C.

What is the InChIKey of N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The InChIKey is LPYXCVPDWGWQBY-KMXZHCNGSA-N. The full InChI is InChI=1S/C26H29N7O3.C23H22N6O3.C21H17ClN6O2/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-5-19(30)27(3)15-8-10-16(11-9-15)29-22-20(21(24)25-13-26-22)28(23(29)31)17-7-6-14(2)18(12-17)32-4;1-3-17(29)26(2)14-8-10-16(11-9-14)28-20-18(19(23)24-12-25-20)27(21(28)30)15-6-4-13(22)5-7-15/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29);5-13H,1H2,2-4H3,(H2,24,25,26);3-12H,1H2,2H3,(H2,23,24,25)/b7-6+;;.

What are the key properties of N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 1338.89 g/mol, XLogP of 8.13, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 159422796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).