N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C42H36N14O3 — CID 145388031

About N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145388031) has the molecular formula C42H36N14O3 and a molecular weight of 784.85 g/mol. Its IUPAC name is N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 145388031
• Molecular Formula: C42H36N14O3
• Molecular Weight: 784.85 g/mol
• Exact Mass: 784.31
• IUPAC Name: N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cn[nH]c3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(-c3ccnn3C)c12
• InChI: InChI=1S/C22H19N7O.C20H17N7O2/c1-2-30-18-9-8-15(14-6-4-3-5-7-14)10-17(18)27-21-19-20(16-11-25-26-12-16)28-29-22(19)24-13-23-21;1-27-15(5-7-23-27)18-17-19(21-11-22-20(17)26-25-18)24-14-9-12(3-4-16(14)28-2)13-6-8-29-10-13/h3-13H,2H2,1H3,(H,25,26)(H2,23,24,27,28,29);3-11H,1-2H3,(H2,21,22,24,25,26)
• InChIKey: SVEXDCPYYUEVOG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 211.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.85
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 145388031) is N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cn[nH]c3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(-c3ccnn3C)c12.

What is the InChIKey of N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is SVEXDCPYYUEVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O.C20H17N7O2/c1-2-30-18-9-8-15(14-6-4-3-5-7-14)10-17(18)27-21-19-20(16-11-25-26-12-16)28-29-22(19)24-13-23-21;1-27-15(5-7-23-27)18-17-19(21-11-22-20(17)26-25-18)24-14-9-12(3-4-16(14)28-2)13-6-8-29-10-13/h3-13H,2H2,1H3,(H,25,26)(H2,23,24,27,28,29);3-11H,1-2H3,(H2,21,22,24,25,26).

What are the key properties of N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 784.85 g/mol, XLogP of 8.32, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxy-5-phenylphenyl)-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).