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

C25H23Cl2N5O — CID 70697142

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70697142) has the molecular formula C25H23Cl2N5O and a molecular weight of 480.40 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 70697142
• Molecular Formula: C25H23Cl2N5O
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.13
• IUPAC Name: 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21.Cl
• InChI: InChI=1S/C25H22ClN5O.ClH/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16;/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29);1H
• InChIKey: WPXLSENICSIOCM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70697142) is 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

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

The canonical SMILES for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21.Cl.

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

The InChIKey is WPXLSENICSIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O.ClH/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16;/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29);1H.

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

3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 480.40 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70697142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).