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

C30H35N9O2 — CID 172628892

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

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628892) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172628892
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(cnn4CC(C)C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C30H35N9O2/c1-5-13-38-29(40)24-18-31-30(33-22-9-10-25-21(16-22)17-32-37(25)19-20(2)3)35-28(24)39(38)26-7-6-8-27(34-26)41-23-11-14-36(4)15-12-23/h5-10,16-18,20,23H,1,11-15,19H2,2-4H3,(H,31,33,35)
• InChIKey: AFCHIGCEXKUUSZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.39
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 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628892) is 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(cnn4CC(C)C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

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

The InChIKey is AFCHIGCEXKUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-5-13-38-29(40)24-18-31-30(33-22-9-10-25-21(16-22)17-32-37(25)19-20(2)3)35-28(24)39(38)26-7-6-8-27(34-26)41-23-11-14-36(4)15-12-23/h5-10,16-18,20,23H,1,11-15,19H2,2-4H3,(H,31,33,35).

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

1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 553.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[[1-(2-methylpropyl)indazol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).