3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H34N6O — CID 70682525

IUPAC3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCN1CCC(CCn2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H34N6O/c1-3-12-32-13-9-19(10-14-32)11-15-33-27-24(26(28)29-18-30-27)25(31-33)22-6-5-21-17-23(34-4-2)8-7-20(21)16-22/h5-8,16-19H,3-4,9-15H2,1-2H3,(H2,28,29,30)
InChIKeyDFRVFSTUCKJLTD-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.14
Rot. Bonds8

About 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70682525) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70682525
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCN1CCC(CCn2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H34N6O/c1-3-12-32-13-9-19(10-14-32)11-15-33-27-24(26(28)29-18-30-27)25(31-33)22-6-5-21-17-23(34-4-2)8-7-20(21)16-22/h5-8,16-19H,3-4,9-15H2,1-2H3,(H2,28,29,30)
InChIKeyDFRVFSTUCKJLTD-UHFFFAOYSA-N
XLogP5.14
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 70682525) is 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCN1CCC(CCn2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DFRVFSTUCKJLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-3-12-32-13-9-19(10-14-32)11-15-33-27-24(26(28)29-18-30-27)25(31-33)22-6-5-21-17-23(34-4-2)8-7-20(21)16-22/h5-8,16-19H,3-4,9-15H2,1-2H3,(H2,28,29,30).
What are the key properties of 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 458.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxynaphthalen-2-yl)-1-[2-(1-propylpiperidin-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70682525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).