7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one

C24H24Cl2N10O4 — CID 174372826

About 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one (PubChem CID 174372826) has the molecular formula C24H24Cl2N10O4 and a molecular weight of 587.43 g/mol. Its IUPAC name is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one.

Molecular Properties

• Compound Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one
• PubChem CID: 174372826
• Molecular Formula: C24H24Cl2N10O4
• Molecular Weight: 587.43 g/mol
• Exact Mass: 586.14
• IUPAC Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one
• SMILES: CN1C(=O)c2c(nc(N3CCN(C(=O)n4ccnc4)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)N(C)C1O
• InChI: InChI=1S/C24H24Cl2N10O4/c1-31-19-18(21(37)32(2)23(31)38)36(12-17-29-30-20(40-17)14-3-4-15(25)16(26)11-14)22(28-19)33-7-9-34(10-8-33)24(39)35-6-5-27-13-35/h3-6,11,13,23,38H,7-10,12H2,1-2H3
• InChIKey: LPDGXLTXWKRIFU-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 141.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.43
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one?

The IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one (CID 174372826) is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one.

What is the SMILES notation for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one?

The canonical SMILES for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one is CN1C(=O)c2c(nc(N3CCN(C(=O)n4ccnc4)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)N(C)C1O.

What is the InChIKey of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one?

The InChIKey is LPDGXLTXWKRIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N10O4/c1-31-19-18(21(37)32(2)23(31)38)36(12-17-29-30-20(40-17)14-3-4-15(25)16(26)11-14)22(28-19)33-7-9-34(10-8-33)24(39)35-6-5-27-13-35/h3-6,11,13,23,38H,7-10,12H2,1-2H3.

What are the key properties of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one?

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one has a molecular weight of 587.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-hydroxy-8-[4-(imidazole-1-carbonyl)piperazin-1-yl]-1,3-dimethyl-2H-purin-6-one is sourced from PubChem (CID 174372826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).