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

C23H26N6O — CID 53346432

IUPAC3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKeyDLMBMHOJKBPKLK-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.63
Rot. Bonds5

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

3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53346432) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53346432
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
InChIKeyDLMBMHOJKBPKLK-UHFFFAOYSA-N
XLogP3.63
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53346432) is 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DLMBMHOJKBPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27).
What are the key properties of 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53346432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).