9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine

C20H22N6O2 — CID 57328253

IUPAC9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine
SMILESCCOC(OCC)c1cn[nH]c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C20H22N6O2/c1-3-27-20(28-4-2)15-10-24-25-16(15)17-18-19(22-12-21-17)26(13-23-18)11-14-8-6-5-7-9-14/h5-10,12-13,20H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyVJDJOYPKZXYNOL-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.34
Rot. Bonds8

About 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine

9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine (PubChem CID 57328253) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine.

Molecular Properties

Compound Name9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine
PubChem CID57328253
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine
SMILESCCOC(OCC)c1cn[nH]c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C20H22N6O2/c1-3-27-20(28-4-2)15-10-24-25-16(15)17-18-19(22-12-21-17)26(13-23-18)11-14-8-6-5-7-9-14/h5-10,12-13,20H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyVJDJOYPKZXYNOL-UHFFFAOYSA-N
XLogP3.34
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine
CID 57328323
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
9-benzyl-6-isocyanopurine
CID 18683091
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
CID 132534993

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine?
The IUPAC name of 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine (CID 57328253) is 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine.
What is the SMILES notation for 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine?
The canonical SMILES for 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine is CCOC(OCC)c1cn[nH]c1-c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine?
The InChIKey is VJDJOYPKZXYNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-27-20(28-4-2)15-10-24-25-16(15)17-18-19(22-12-21-17)26(13-23-18)11-14-8-6-5-7-9-14/h5-10,12-13,20H,3-4,11H2,1-2H3,(H,24,25).
What are the key properties of 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine?
9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine has a molecular weight of 378.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine is sourced from PubChem (CID 57328253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).