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

C25H30N6O — CID 53344794

IUPAC3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C25H30N6O/c1-2-3-12-32-21-7-6-18-13-20(5-4-19(18)14-21)23-22-24(26)28-16-29-25(22)31(30-23)15-17-8-10-27-11-9-17/h4-7,13-14,16-17,27H,2-3,8-12,15H2,1H3,(H2,26,28,29)
InChIKeyXHRZOMIMLIVCLD-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.41
Rot. Bonds7

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

3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344794) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53344794
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C25H30N6O/c1-2-3-12-32-21-7-6-18-13-20(5-4-19(18)14-21)23-22-24(26)28-16-29-25(22)31(30-23)15-17-8-10-27-11-9-17/h4-7,13-14,16-17,27H,2-3,8-12,15H2,1H3,(H2,26,28,29)
InChIKeyXHRZOMIMLIVCLD-UHFFFAOYSA-N
XLogP4.41
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344794) is 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XHRZOMIMLIVCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-2-3-12-32-21-7-6-18-13-20(5-4-19(18)14-21)23-22-24(26)28-16-29-25(22)31(30-23)15-17-8-10-27-11-9-17/h4-7,13-14,16-17,27H,2-3,8-12,15H2,1H3,(H2,26,28,29).
What are the key properties of 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 430.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53344794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).