6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one

C₂₄H₂₄N₈O — CID 171729566

About 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one

6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 171729566) has the molecular formula C₂₄H₂₄N₈O and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 171729566
• Molecular Formula: C₂₄H₂₄N₈O
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.21
• IUPAC Name: 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cnn(-c5ccc6c(c5)C(=O)NC6)c4n3)cc2)CC1
• InChI: InChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)19-6-3-18(4-7-19)28-24-26-14-17-15-27-32(22(17)29-24)20-5-2-16-13-25-23(33)21(16)12-20/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,33)(H,26,28,29)
• InChIKey: WJDXIJUGNHNSOT-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one (CID 171729566) is 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one.

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

The canonical SMILES for 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one is CN1CCN(c2ccc(Nc3ncc4cnn(-c5ccc6c(c5)C(=O)NC6)c4n3)cc2)CC1.

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

The InChIKey is WJDXIJUGNHNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)19-6-3-18(4-7-19)28-24-26-14-17-15-27-32(22(17)29-24)20-5-2-16-13-25-23(33)21(16)12-20/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,33)(H,26,28,29).

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

6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 440.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171729566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171729566 — identifiers, structure, computed properties (public domain)

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