[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone

C32H38N6O2 — CID 167220222

About [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone

[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 167220222) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
• PubChem CID: 167220222
• Molecular Formula: C32H38N6O2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
• SMILES: COC1CCN(C(=O)c2ccc(-c3c[nH]c4nnc(-c5cc(C)c(N6CCN(C)CC6)c(C)c5)cc34)cc2)CC1
• InChI: InChI=1S/C32H38N6O2/c1-21-17-25(18-22(2)30(21)37-15-13-36(3)14-16-37)29-19-27-28(20-33-31(27)35-34-29)23-5-7-24(8-6-23)32(39)38-11-9-26(40-4)10-12-38/h5-8,17-20,26H,9-16H2,1-4H3,(H,33,35)
• InChIKey: FSLJVYIICZMYDM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The IUPAC name of [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone (CID 167220222) is [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone.

What is the SMILES notation for [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The canonical SMILES for [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(-c3c[nH]c4nnc(-c5cc(C)c(N6CCN(C)CC6)c(C)c5)cc34)cc2)CC1.

What is the InChIKey of [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The InChIKey is FSLJVYIICZMYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-21-17-25(18-22(2)30(21)37-15-13-36(3)14-16-37)29-19-27-28(20-33-31(27)35-34-29)23-5-7-24(8-6-23)32(39)38-11-9-26(40-4)10-12-38/h5-8,17-20,26H,9-16H2,1-4H3,(H,33,35).

What are the key properties of [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 538.70 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 167220222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).