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

C28H28Cl2N6O — CID 70697143

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70697143) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 70697143
• Molecular Formula: C28H28Cl2N6O
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
• InChI: InChI=1S/C28H27ClN6O.ClH/c29-23-3-1-2-19(12-23)16-36-24-7-6-20-13-22(5-4-21(20)14-24)26-25-27(30)32-17-33-28(25)35(34-26)15-18-8-10-31-11-9-18;/h1-7,12-14,17-18,31H,8-11,15-16H2,(H2,30,32,33);1H
• InChIKey: PFWPFQIRLMTVCE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70697143) is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

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

The canonical SMILES for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1.

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

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

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 535.48 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70697143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).