6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H27N9O2 — CID 172628958

About 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628958) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172628958
• Molecular Formula: C26H27N9O2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.23
• IUPAC Name: 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4cnn(C)c4c3)nc2n1-c1cccc(OC2CCNCC2)n1
• InChI: InChI=1S/C26H27N9O2/c1-3-13-34-25(36)20-16-28-26(30-18-8-7-17-15-29-33(2)21(17)14-18)32-24(20)35(34)22-5-4-6-23(31-22)37-19-9-11-27-12-10-19/h3-8,14-16,19,27H,1,9-13H2,2H3,(H,28,30,32)
• InChIKey: WSEOBNAEKWYTKB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 116.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
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-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628958) is 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4cnn(C)c4c3)nc2n1-c1cccc(OC2CCNCC2)n1.

What is the InChIKey of 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WSEOBNAEKWYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2/c1-3-13-34-25(36)20-16-28-26(30-18-8-7-17-15-29-33(2)21(17)14-18)32-24(20)35(34)22-5-4-6-23(31-22)37-19-9-11-27-12-10-19/h3-8,14-16,19,27H,1,9-13H2,2H3,(H,28,30,32).

What are the key properties of 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 497.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).