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

C21H21Cl2N7O4 — CID 153220068

IUPAC7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(O)C3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C21H21Cl2N7O4/c1-27-17-16(19(32)28(2)21(27)33)30(20(24-17)29-7-3-4-12(31)9-29)10-15-25-26-18(34-15)11-5-6-13(22)14(23)8-11/h5-6,8,12,31H,3-4,7,9-10H2,1-2H3
InChIKeyWNLZHAYFJVZLPA-UHFFFAOYSA-N
MW506.35 g/mol
LogP1.80
Rot. Bonds4

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

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione (PubChem CID 153220068) has the molecular formula C21H21Cl2N7O4 and a molecular weight of 506.35 g/mol. Its IUPAC name is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
PubChem CID153220068
Molecular FormulaC21H21Cl2N7O4
Molecular Weight506.35 g/mol
Exact Mass505.10
IUPAC Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(O)C3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C21H21Cl2N7O4/c1-27-17-16(19(32)28(2)21(27)33)30(20(24-17)29-7-3-4-12(31)9-29)10-15-25-26-18(34-15)11-5-6-13(22)14(23)8-11/h5-6,8,12,31H,3-4,7,9-10H2,1-2H3
InChIKeyWNLZHAYFJVZLPA-UHFFFAOYSA-N
XLogP1.80
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypyrrolidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 149332532
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
CID 149497731
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455299
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
8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 137455378
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 171801842
7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 147821792
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-methylpropyl)purine-2,6-dione
CID 16802682

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-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-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione (CID 153220068) is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-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-(3-hydroxypiperidin-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-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC(O)C3)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-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WNLZHAYFJVZLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O4/c1-27-17-16(19(32)28(2)21(27)33)30(20(24-17)29-7-3-4-12(31)9-29)10-15-25-26-18(34-15)11-5-6-13(22)14(23)8-11/h5-6,8,12,31H,3-4,7,9-10H2,1-2H3.
What are the key properties of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione?
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 506.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 153220068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).