6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C27H35N9O2 — CID 168755809

About 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168755809) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168755809
• Molecular Formula: C27H35N9O2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.29
• IUPAC Name: 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: Cc1cc(Nc2ncc3c(=O)n(C(C)C)n(-c4ccc(=O)n(C(C)C)n4)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C27H35N9O2/c1-17(2)34-24(37)10-9-23(31-34)36-25-21(26(38)35(36)18(3)4)16-28-27(30-25)29-20-7-8-22(19(5)15-20)33-13-11-32(6)12-14-33/h7-10,15-18H,11-14H2,1-6H3,(H,28,29,30)
• InChIKey: UJQPICPNPHBXMS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 106.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 168755809) is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is Cc1cc(Nc2ncc3c(=O)n(C(C)C)n(-c4ccc(=O)n(C(C)C)n4)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is UJQPICPNPHBXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-17(2)34-24(37)10-9-23(31-34)36-25-21(26(38)35(36)18(3)4)16-28-27(30-25)29-20-7-8-22(19(5)15-20)33-13-11-32(6)12-14-33/h7-10,15-18H,11-14H2,1-6H3,(H,28,29,30).

What are the key properties of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 517.64 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168755809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).