4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline

C21H22N6 — CID 74767050

IUPAC4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline
SMILESc1ccc2c(-c3ncnc4c3cnn4CCN3CCCCC3)cncc2c1
InChIInChI=1S/C21H22N6/c1-4-8-26(9-5-1)10-11-27-21-19(14-25-27)20(23-15-24-21)18-13-22-12-16-6-2-3-7-17(16)18/h2-3,6-7,12-15H,1,4-5,8-11H2
InChIKeyWGJJNLXFZBPSLW-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.53
Rot. Bonds4

About 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline

4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline (PubChem CID 74767050) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline
PubChem CID74767050
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline
SMILESc1ccc2c(-c3ncnc4c3cnn4CCN3CCCCC3)cncc2c1
InChIInChI=1S/C21H22N6/c1-4-8-26(9-5-1)10-11-27-21-19(14-25-27)20(23-15-24-21)18-13-22-12-16-6-2-3-7-17(16)18/h2-3,6-7,12-15H,1,4-5,8-11H2
InChIKeyWGJJNLXFZBPSLW-UHFFFAOYSA-N
XLogP3.53
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline?
The IUPAC name of 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline (CID 74767050) is 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline is c1ccc2c(-c3ncnc4c3cnn4CCN3CCCCC3)cncc2c1.
What is the InChIKey of 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline?
The InChIKey is WGJJNLXFZBPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-4-8-26(9-5-1)10-11-27-21-19(14-25-27)20(23-15-24-21)18-13-22-12-16-6-2-3-7-17(16)18/h2-3,6-7,12-15H,1,4-5,8-11H2.
What are the key properties of 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline?
4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline has a molecular weight of 358.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 74767050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).