6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H31N9O2 — CID 172629009

About 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172629009) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172629009
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4nn(CC)cc4c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C28H31N9O2/c1-4-13-36-27(38)22-17-29-28(30-20-9-10-23-19(16-20)18-35(5-2)33-23)32-26(22)37(36)24-7-6-8-25(31-24)39-21-11-14-34(3)15-12-21/h4,6-10,16-18,21H,1,5,11-15H2,2-3H3,(H,29,30,32)
• InChIKey: RMGVJAXAAMQKKE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172629009) is 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4nn(CC)cc4c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

What is the InChIKey of 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is RMGVJAXAAMQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-4-13-36-27(38)22-17-29-28(30-20-9-10-23-19(16-20)18-35(5-2)33-23)32-26(22)37(36)24-7-6-8-25(31-24)39-21-11-14-34(3)15-12-21/h4,6-10,16-18,21H,1,5,11-15H2,2-3H3,(H,29,30,32).

What are the key properties of 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 525.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).