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

C21H22Cl2N8O3 — CID 149497731

IUPAC7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
SMILESC[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)CCN1
InChIInChI=1S/C21H22Cl2N8O3/c1-11-9-30(7-6-24-11)20-25-17-16(19(32)29(3)21(33)28(17)2)31(20)10-15-26-27-18(34-15)12-4-5-13(22)14(23)8-12/h4-5,8,11,24H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyZGJKTAWLYGACDX-NSHDSACASA-N
MW505.37 g/mol
LogP1.64
Rot. Bonds4

About 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

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 (PubChem CID 149497731) has the molecular formula C21H22Cl2N8O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
PubChem CID149497731
Molecular FormulaC21H22Cl2N8O3
Molecular Weight505.37 g/mol
Exact Mass504.12
IUPAC Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
SMILESC[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)CCN1
InChIInChI=1S/C21H22Cl2N8O3/c1-11-9-30(7-6-24-11)20-25-17-16(19(32)29(3)21(33)28(17)2)31(20)10-15-26-27-18(34-15)12-4-5-13(22)14(23)8-12/h4-5,8,11,24H,6-7,9-10H2,1-3H3/t11-/m0/s1
InChIKeyZGJKTAWLYGACDX-NSHDSACASA-N
XLogP1.64
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 153220068
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
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
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-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 147821792
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-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 58890734
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
CID 58890749
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 23083673
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)CCN1.
What is the InChIKey of 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?
The InChIKey is ZGJKTAWLYGACDX-NSHDSACASA-N. The full InChI is InChI=1S/C21H22Cl2N8O3/c1-11-9-30(7-6-24-11)20-25-17-16(19(32)29(3)21(33)28(17)2)31(20)10-15-26-27-18(34-15)12-4-5-13(22)14(23)8-12/h4-5,8,11,24H,6-7,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.37 g/mol, XLogP of 1.64, 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]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 149497731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).