6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

C30H31N7OS — CID 71223968

About 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one

6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 71223968) has the molecular formula C30H31N7OS and a molecular weight of 537.69 g/mol. Its IUPAC name is 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71223968
• Molecular Formula: C30H31N7OS
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.23
• IUPAC Name: 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
• SMILES: Cc1ccccc1-n1nc(-c2cccs2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C30H31N7OS/c1-20(2)35-14-16-36(17-15-35)23-12-10-22(11-13-23)32-30-31-19-24-27(33-30)28(26-9-6-18-39-26)34-37(29(24)38)25-8-5-4-7-21(25)3/h4-13,18-20H,14-17H2,1-3H3,(H,31,32,33)
• InChIKey: PICRCUVKODFRTA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one (CID 71223968) is 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is Cc1ccccc1-n1nc(-c2cccs2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc2c1=O.

What is the InChIKey of 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?

The InChIKey is PICRCUVKODFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7OS/c1-20(2)35-14-16-36(17-15-35)23-12-10-22(11-13-23)32-30-31-19-24-27(33-30)28(26-9-6-18-39-26)34-37(29(24)38)25-8-5-4-7-21(25)3/h4-13,18-20H,14-17H2,1-3H3,(H,31,32,33).

What are the key properties of 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one?

6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 537.69 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71223968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).