3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C21H22N6 — CID 53345363

IUPAC3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCNCC1
InChIInChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25)
InChIKeyOTWGEGUQDHMDBA-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.08
Rot. Bonds3

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

3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345363) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345363
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCNCC1
InChIInChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25)
InChIKeyOTWGEGUQDHMDBA-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53345363) is 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCNCC1.
What is the InChIKey of 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OTWGEGUQDHMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25).
What are the key properties of 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).