3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C46H44N10O2 — CID 122443103

About 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122443103) has the molecular formula C46H44N10O2 and a molecular weight of 768.93 g/mol. Its IUPAC name is 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 122443103
• Molecular Formula: C46H44N10O2
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.36
• IUPAC Name: 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C25H23N5O.C21H21N5O/c1-16(2)30-25-22(24(26)27-15-28-25)23(29-30)20-9-8-19-13-21(11-10-18(19)12-20)31-14-17-6-4-3-5-7-17;1-4-9-27-17-8-7-14-10-16(6-5-15(14)11-17)19-18-20(22)23-12-24-21(18)26(25-19)13(2)3/h3-13,15-16H,14H2,1-2H3,(H2,26,27,28);4-8,10-13H,1,9H2,2-3H3,(H2,22,23,24)
• InChIKey: WAWZBWYHEJQTQB-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 122443103) is 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21.

What is the InChIKey of 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is WAWZBWYHEJQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O.C21H21N5O/c1-16(2)30-25-22(24(26)27-15-28-25)23(29-30)20-9-8-19-13-21(11-10-18(19)12-20)31-14-17-6-4-3-5-7-17;1-4-9-27-17-8-7-14-10-16(6-5-15(14)11-17)19-18-20(22)23-12-24-21(18)26(25-19)13(2)3/h3-13,15-16H,14H2,1-2H3,(H2,26,27,28);4-8,10-13H,1,9H2,2-3H3,(H2,22,23,24).

What are the key properties of 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 768.93 g/mol, XLogP of 9.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-phenylmethoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122443103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).