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

C28H27ClN6O — CID 53344795

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

3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344795) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 53344795
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1
• InChI: InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33)
• InChIKey: ALIRNZFSPVRFPC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344795) is 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1.

What is the InChIKey of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ALIRNZFSPVRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c29-24-4-2-1-3-22(24)16-36-23-8-7-19-13-21(6-5-20(19)14-23)26-25-27(30)32-17-33-28(25)35(34-26)15-18-9-11-31-12-10-18/h1-8,13-14,17-18,31H,9-12,15-16H2,(H2,30,32,33).

What are the key properties of 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 499.02 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).