6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one

C32H31Cl2N9O — CID 71224299

About 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71224299) has the molecular formula C32H31Cl2N9O and a molecular weight of 628.57 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71224299
• Molecular Formula: C32H31Cl2N9O
• Molecular Weight: 628.57 g/mol
• Exact Mass: 627.20
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5cccc(N6CCCC6)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C32H31Cl2N9O/c1-40-16-18-41(19-17-40)22-12-10-21(11-13-22)36-32-35-20-23-28(38-32)29(26-8-5-9-27(37-26)42-14-2-3-15-42)39-43(31(23)44)30-24(33)6-4-7-25(30)34/h4-13,20H,2-3,14-19H2,1H3,(H,35,36,38)
• InChIKey: WEMCYNMOQCMPSC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one (CID 71224299) is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5cccc(N6CCCC6)n5)c4n3)cc2)CC1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is WEMCYNMOQCMPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N9O/c1-40-16-18-41(19-17-40)22-12-10-21(11-13-22)36-32-35-20-23-28(38-32)29(26-8-5-9-27(37-26)42-14-2-3-15-42)39-43(31(23)44)30-24(33)6-4-7-25(30)34/h4-13,20H,2-3,14-19H2,1H3,(H,35,36,38).

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one?

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 628.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71224299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).