3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C23H25N5 — CID 122661612

About 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122661612) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 122661612
• Molecular Formula: C23H25N5
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.21
• IUPAC Name: 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CCCCc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
• InChI: InChI=1S/C23H25N5/c1-4-5-6-7-16-8-9-18-13-19(11-10-17(18)12-16)21-20-22(24)25-14-26-23(20)28(27-21)15(2)3/h4,8-15H,1,5-7H2,2-3H3,(H2,24,25,26)
• InChIKey: XSIDZWUIQZXWKV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 122661612) is 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is C=CCCCc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.

What is the InChIKey of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is XSIDZWUIQZXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-4-5-6-7-16-8-9-18-13-19(11-10-17(18)12-16)21-20-22(24)25-14-26-23(20)28(27-21)15(2)3/h4,8-15H,1,5-7H2,2-3H3,(H2,24,25,26).

What are the key properties of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 371.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).