1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine

C16H18N4 — CID 22115454

IUPAC1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine
SMILESCCCCc1ncc2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4/c1-2-3-9-15-17-10-14-11-18-20(16(14)19-15)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyWMFQWPOHUVBATA-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.22
Rot. Bonds5

About 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine

1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine (PubChem CID 22115454) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine
PubChem CID22115454
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine
SMILESCCCCc1ncc2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4/c1-2-3-9-15-17-10-14-11-18-20(16(14)19-15)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyWMFQWPOHUVBATA-UHFFFAOYSA-N
XLogP3.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine (CID 22115454) is 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine is CCCCc1ncc2cnn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine?
The InChIKey is WMFQWPOHUVBATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-3-9-15-17-10-14-11-18-20(16(14)19-15)12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3.
What are the key properties of 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine?
1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine has a molecular weight of 266.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 22115454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).