3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H22N6 — CID 70682513

IUPAC3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C21H22N6/c22-20-18-19(17-6-5-15-3-1-2-4-16(15)11-17)26-27(21(18)25-13-24-20)12-14-7-9-23-10-8-14/h1-6,11,13-14,23H,7-10,12H2,(H2,22,24,25)
InChIKeyBRIJSCVHXQTNKX-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.23
Rot. Bonds3

About 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70682513) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70682513
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C21H22N6/c22-20-18-19(17-6-5-15-3-1-2-4-16(15)11-17)26-27(21(18)25-13-24-20)12-14-7-9-23-10-8-14/h1-6,11,13-14,23H,7-10,12H2,(H2,22,24,25)
InChIKeyBRIJSCVHXQTNKX-UHFFFAOYSA-N
XLogP3.23
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 70682513) is 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1.
What is the InChIKey of 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BRIJSCVHXQTNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c22-20-18-19(17-6-5-15-3-1-2-4-16(15)11-17)26-27(21(18)25-13-24-20)12-14-7-9-23-10-8-14/h1-6,11,13-14,23H,7-10,12H2,(H2,22,24,25).
What are the key properties of 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70682513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).