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

C28H28N6O — CID 53344792

IUPAC3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H28N6O/c29-27-25-26(33-34(28(25)32-18-31-27)16-19-10-12-30-13-11-19)23-7-6-22-15-24(9-8-21(22)14-23)35-17-20-4-2-1-3-5-20/h1-9,14-15,18-19,30H,10-13,16-17H2,(H2,29,31,32)
InChIKeyRUMXSJCIUQZQHF-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.81
Rot. Bonds6

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

3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344792) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53344792
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C28H28N6O/c29-27-25-26(33-34(28(25)32-18-31-27)16-19-10-12-30-13-11-19)23-7-6-22-15-24(9-8-21(22)14-23)35-17-20-4-2-1-3-5-20/h1-9,14-15,18-19,30H,10-13,16-17H2,(H2,29,31,32)
InChIKeyRUMXSJCIUQZQHF-UHFFFAOYSA-N
XLogP4.81
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344792) is 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1.
What is the InChIKey of 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RUMXSJCIUQZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c29-27-25-26(33-34(28(25)32-18-31-27)16-19-10-12-30-13-11-19)23-7-6-22-15-24(9-8-21(22)14-23)35-17-20-4-2-1-3-5-20/h1-9,14-15,18-19,30H,10-13,16-17H2,(H2,29,31,32).
What are the key properties of 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 464.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylmethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53344792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).