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

C19H17Cl2N7O3 — CID 137455378

IUPAC8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C19H17Cl2N7O3/c1-26-15-14(17(29)27(2)19(26)30)28(18(23-15)22-10-4-5-10)8-13-24-25-16(31-13)9-3-6-11(20)12(21)7-9/h3,6-7,10H,4-5,8H2,1-2H3,(H,22,23)
InChIKeyLVKCAQNCPUSTKY-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.41
Rot. Bonds5

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

8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 137455378) has the molecular formula C19H17Cl2N7O3 and a molecular weight of 462.30 g/mol. Its IUPAC name is 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID137455378
Molecular FormulaC19H17Cl2N7O3
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Name8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C19H17Cl2N7O3/c1-26-15-14(17(29)27(2)19(26)30)28(18(23-15)22-10-4-5-10)8-13-24-25-16(31-13)9-3-6-11(20)12(21)7-9/h3,6-7,10H,4-5,8H2,1-2H3,(H,22,23)
InChIKeyLVKCAQNCPUSTKY-UHFFFAOYSA-N
XLogP2.41
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455299
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)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455498
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
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
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
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 137455378) is 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O.
What is the InChIKey of 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LVKCAQNCPUSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7O3/c1-26-15-14(17(29)27(2)19(26)30)28(18(23-15)22-10-4-5-10)8-13-24-25-16(31-13)9-3-6-11(20)12(21)7-9/h3,6-7,10H,4-5,8H2,1-2H3,(H,22,23).
What are the key properties of 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione?
8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 462.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 137455378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).