1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine

C13H18ClN5 — CID 86721083

IUPAC1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine
SMILESClc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C13H18ClN5/c14-12-11-9-17-19(13(11)16-10-15-12)8-7-18-5-3-1-2-4-6-18/h9-10H,1-8H2
InChIKeyVUOMOOAQAJYYDD-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.36
Rot. Bonds3

About 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine

1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine (PubChem CID 86721083) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine
PubChem CID86721083
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine
SMILESClc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C13H18ClN5/c14-12-11-9-17-19(13(11)16-10-15-12)8-7-18-5-3-1-2-4-6-18/h9-10H,1-8H2
InChIKeyVUOMOOAQAJYYDD-UHFFFAOYSA-N
XLogP2.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine (CID 86721083) is 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine is Clc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine?
The InChIKey is VUOMOOAQAJYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c14-12-11-9-17-19(13(11)16-10-15-12)8-7-18-5-3-1-2-4-6-18/h9-10H,1-8H2.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine?
1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine has a molecular weight of 279.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-4-chloropyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 86721083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).