2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol

C24H28N8O — CID 171729698

About 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol

2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 171729698) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
• PubChem CID: 171729698
• Molecular Formula: C24H28N8O
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.24
• IUPAC Name: 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
• SMILES: CN1CCN(c2ccc(Nc3ncc4cnn(-c5cncc(C(C)(C)O)c5)c4n3)cc2)CC1
• InChI: InChI=1S/C24H28N8O/c1-24(2,33)18-12-21(16-25-15-18)32-22-17(14-27-32)13-26-23(29-22)28-19-4-6-20(7-5-19)31-10-8-30(3)9-11-31/h4-7,12-16,33H,8-11H2,1-3H3,(H,26,28,29)
• InChIKey: MKCNPQBKFXPWSR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol?

The IUPAC name of 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol (CID 171729698) is 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol is CN1CCN(c2ccc(Nc3ncc4cnn(-c5cncc(C(C)(C)O)c5)c4n3)cc2)CC1.

What is the InChIKey of 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol?

The InChIKey is MKCNPQBKFXPWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-24(2,33)18-12-21(16-25-15-18)32-22-17(14-27-32)13-26-23(29-22)28-19-4-6-20(7-5-19)31-10-8-30(3)9-11-31/h4-7,12-16,33H,8-11H2,1-3H3,(H,26,28,29).

What are the key properties of 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol?

2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 444.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 171729698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).