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

C23H26N6 — CID 53345364

IUPAC3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1cccc3ccccc13)nn2CCC1CCNCC1
InChIInChI=1S/C23H26N6/c24-22-21-20(14-18-6-3-5-17-4-1-2-7-19(17)18)28-29(23(21)27-15-26-22)13-10-16-8-11-25-12-9-16/h1-7,15-16,25H,8-14H2,(H2,24,26,27)
InChIKeyXLHSLEFSSSWIGF-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.54
Rot. Bonds5

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

3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345364) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345364
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1cccc3ccccc13)nn2CCC1CCNCC1
InChIInChI=1S/C23H26N6/c24-22-21-20(14-18-6-3-5-17-4-1-2-7-19(17)18)28-29(23(21)27-15-26-22)13-10-16-8-11-25-12-9-16/h1-7,15-16,25H,8-14H2,(H2,24,26,27)
InChIKeyXLHSLEFSSSWIGF-UHFFFAOYSA-N
XLogP3.54
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.54
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-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53345364) is 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CCC1CCNCC1.
What is the InChIKey of 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XLHSLEFSSSWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c24-22-21-20(14-18-6-3-5-17-4-1-2-7-19(17)18)28-29(23(21)27-15-26-22)13-10-16-8-11-25-12-9-16/h1-7,15-16,25H,8-14H2,(H2,24,26,27).
What are the key properties of 3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(naphthalen-1-ylmethyl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 386.50 g/mol, XLogP of 3.54, 5 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-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).