7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C22H24Cl2N8O4 — CID 137455498

About 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 137455498) has the molecular formula C22H24Cl2N8O4 and a molecular weight of 535.39 g/mol. Its IUPAC name is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 137455498
• Molecular Formula: C22H24Cl2N8O4
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.13
• IUPAC Name: 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
• InChI: InChI=1S/C22H24Cl2N8O4/c1-28-18-17(20(34)29(2)22(28)35)32(21(25-18)31-7-5-30(6-8-31)9-10-33)12-16-26-27-19(36-16)13-3-4-14(23)15(24)11-13/h3-4,11,33H,5-10,12H2,1-2H3
• InChIKey: VDDPLHPXLDXMRF-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 127.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	0.95
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]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 137455498) is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O.

What is the InChIKey of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is VDDPLHPXLDXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N8O4/c1-28-18-17(20(34)29(2)22(28)35)32(21(25-18)31-7-5-30(6-8-31)9-10-33)12-16-26-27-19(36-16)13-3-4-14(23)15(24)11-13/h3-4,11,33H,5-10,12H2,1-2H3.

What are the key properties of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 535.39 g/mol, XLogP of 0.95, 6 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]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 137455498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).