6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

C112H125ClN28O11 — CID 158544663

About 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 158544663) has the molecular formula C112H125ClN28O11 and a molecular weight of 2074.87 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

• Compound Name: 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
• PubChem CID: 158544663
• Molecular Formula: C112H125ClN28O11
• Molecular Weight: 2074.87 g/mol
• Exact Mass: 2072.98
• IUPAC Name: 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1
• InChI: InChI=1S/C32H37N7O3.C30H33N7O3.C29H31N7O3.C21H24ClN7O2/c1-36(23-9-4-2-5-10-23)19-8-13-28(40)37-20-18-25(21-37)39-31-29(30(33)34-22-35-31)38(32(39)41)24-14-16-27(17-15-24)42-26-11-6-3-7-12-26;1-34(21-7-5-8-21)17-6-11-26(38)35-18-16-23(19-35)37-29-27(28(31)32-20-33-29)36(30(37)39)22-12-14-25(15-13-22)40-24-9-3-2-4-10-24;1-33(20-9-10-20)16-5-8-25(37)34-17-15-22(18-34)36-28-26(27(30)31-19-32-28)35(29(36)38)21-11-13-24(14-12-21)39-23-6-3-2-4-7-23;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h3,6-8,11-17,22-23,25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35);2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);2-8,11-14,19-20,22H,9-10,15-18H2,1H3,(H2,30,31,32);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b13-8+;11-6+;8-5+;4-3+/t;;;16-/m...1/s1
• InChIKey: HOYQCMXXZQNYFS-DBNQHKAFSA-N
• XLogP: 13.41
• TPSA: 436.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.87
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?

The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 158544663) is 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.

What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?

The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.CN(C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.

What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?

The InChIKey is HOYQCMXXZQNYFS-DBNQHKAFSA-N. The full InChI is InChI=1S/C32H37N7O3.C30H33N7O3.C29H31N7O3.C21H24ClN7O2/c1-36(23-9-4-2-5-10-23)19-8-13-28(40)37-20-18-25(21-37)39-31-29(30(33)34-22-35-31)38(32(39)41)24-14-16-27(17-15-24)42-26-11-6-3-7-12-26;1-34(21-7-5-8-21)17-6-11-26(38)35-18-16-23(19-35)37-29-27(28(31)32-20-33-29)36(30(37)39)22-12-14-25(15-13-22)40-24-9-3-2-4-10-24;1-33(20-9-10-20)16-5-8-25(37)34-17-15-22(18-34)36-28-26(27(30)31-19-32-28)35(29(36)38)21-11-13-24(14-12-21)39-23-6-3-2-4-7-23;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h3,6-8,11-17,22-23,25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35);2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);2-8,11-14,19-20,22H,9-10,15-18H2,1H3,(H2,30,31,32);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b13-8+;11-6+;8-5+;4-3+/t;;;16-/m...1/s1.

What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?

6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 2074.87 g/mol, XLogP of 13.41, 29 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[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;6-amino-9-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 158544663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).