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

C98H102Cl2N28O10 — CID 159532517

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

(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 159532517) has the molecular formula C98H102Cl2N28O10 and a molecular weight of 1902.99 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 159532517
• Molecular Formula: C98H102Cl2N28O10
• Molecular Weight: 1902.99 g/mol
• Exact Mass: 1900.77
• IUPAC Name: (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.COc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C
• InChI: InChI=1S/C26H29N7O3.C25H27N7O3.C24H24ClN7O2.C23H22ClN7O2/c1-17-11-12-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-9-6-8-18(14-19)31(4)22(34)10-7-13-30(2)3;1-16-10-11-19(14-20(16)35-4)31-22-23(26)27-15-28-24(22)32(25(31)34)18-8-5-7-17(13-18)29-21(33)9-6-12-30(2)3;1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17;1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17/h6-12,14-16H,13H2,1-5H3,(H2,27,28,29);5-11,13-15H,12H2,1-4H3,(H,29,33)(H2,26,27,28);4-12,14-15H,13H2,1-3H3,(H2,26,27,28);3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27)/b10-7+;9-6+;8-5+;7-4+
• InChIKey: MDEICLKPPHLFKE-XEAFRDCJSA-N
• XLogP: 10.83
• TPSA: 445.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1902.99
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 159532517) is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

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

The canonical SMILES for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.COc1cc(-n2c(=O)n(-c3cccc(N(C)C(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3ncnc(N)c32)ccc1C.

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

The InChIKey is MDEICLKPPHLFKE-XEAFRDCJSA-N. The full InChI is InChI=1S/C26H29N7O3.C25H27N7O3.C24H24ClN7O2.C23H22ClN7O2/c1-17-11-12-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-9-6-8-18(14-19)31(4)22(34)10-7-13-30(2)3;1-16-10-11-19(14-20(16)35-4)31-22-23(26)27-15-28-24(22)32(25(31)34)18-8-5-7-17(13-18)29-21(33)9-6-12-30(2)3;1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17;1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17/h6-12,14-16H,13H2,1-5H3,(H2,27,28,29);5-11,13-15H,12H2,1-4H3,(H,29,33)(H2,26,27,28);4-12,14-15H,13H2,1-3H3,(H2,26,27,28);3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27)/b10-7+;9-6+;8-5+;7-4+.

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

(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 1902.99 g/mol, XLogP of 10.83, 26 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 159532517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).