6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one

C65H76Cl2FN21O7 — CID 158089352

About 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one

6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one (PubChem CID 158089352) has the molecular formula C65H76Cl2FN21O7 and a molecular weight of 1353.37 g/mol. Its IUPAC name is 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one.

Molecular Properties

• Compound Name: 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one
• PubChem CID: 158089352
• Molecular Formula: C65H76Cl2FN21O7
• Molecular Weight: 1353.37 g/mol
• Exact Mass: 1351.56
• IUPAC Name: 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one
• SMILES: CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3F)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C
• InChI: InChI=1S/C23H29N7O3.C21H23ClFN7O2.C21H24ClN7O2/c1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-27(2)8-3-4-17(31)28-9-7-14(11-28)29-20-18(19(24)25-12-26-20)30(21(29)32)16-6-5-13(22)10-15(16)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/h5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-6,10,12,14H,7-9,11H2,1-2H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b6-5+;2*4-3+
• InChIKey: FNXFYPSTIJGGIE-AHRQXBKTSA-N
• XLogP: 4.93
• TPSA: 316.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.37
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The IUPAC name of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one (CID 158089352) is 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one.

What is the SMILES notation for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The canonical SMILES for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one is CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3F)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.

What is the InChIKey of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The InChIKey is FNXFYPSTIJGGIE-AHRQXBKTSA-N. The full InChI is InChI=1S/C23H29N7O3.C21H23ClFN7O2.C21H24ClN7O2/c1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-27(2)8-3-4-17(31)28-9-7-14(11-28)29-20-18(19(24)25-12-26-20)30(21(29)32)16-6-5-13(22)10-15(16)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/h5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-6,10,12,14H,7-9,11H2,1-2H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b6-5+;2*4-3+.

What are the key properties of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one has a molecular weight of 1353.37 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one is sourced from PubChem (CID 158089352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).