1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one

C30H32N8O2 — CID 171351565

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171351565) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171351565
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C30H32N8O2/c1-30(2,40)25-10-7-11-26(33-25)38-27-24(28(39)37(38)23-8-5-4-6-9-23)20-31-29(34-27)32-21-12-14-22(15-13-21)36-18-16-35(3)17-19-36/h4-15,20,40H,16-19H2,1-3H3,(H,31,32,34)
• InChIKey: TWYAUJSGFHQKSM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one (CID 171351565) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is TWYAUJSGFHQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-30(2,40)25-10-7-11-26(33-25)38-27-24(28(39)37(38)23-8-5-4-6-9-23)20-31-29(34-27)32-21-12-14-22(15-13-21)36-18-16-35(3)17-19-36/h4-15,20,40H,16-19H2,1-3H3,(H,31,32,34).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 536.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171351565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).