4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline

C27H33FN7+ — CID 158644753

About 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline

4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline (PubChem CID 158644753) has the molecular formula C27H33FN7+ and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline.

Molecular Properties

• Compound Name: 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline
• PubChem CID: 158644753
• Molecular Formula: C27H33FN7+
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.28
• IUPAC Name: 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline
• SMILES: Cc1cc2c(-c3cnn4cc(N5CCC(N6CC[N+](C)(C)CC6)CC5)cnc34)ccnc2cc1F
• InChI: InChI=1S/C27H33FN7/c1-19-14-23-22(4-7-29-26(23)15-25(19)28)24-17-31-34-18-21(16-30-27(24)34)32-8-5-20(6-9-32)33-10-12-35(2,3)13-11-33/h4,7,14-18,20H,5-6,8-13H2,1-3H3/q+1
• InChIKey: FNZVFOIYDSOFAA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 49.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline?

The IUPAC name of 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline (CID 158644753) is 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline.

What is the SMILES notation for 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline?

The canonical SMILES for 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline is Cc1cc2c(-c3cnn4cc(N5CCC(N6CC[N+](C)(C)CC6)CC5)cnc34)ccnc2cc1F.

What is the InChIKey of 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline?

The InChIKey is FNZVFOIYDSOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN7/c1-19-14-23-22(4-7-29-26(23)15-25(19)28)24-17-31-34-18-21(16-30-27(24)34)32-8-5-20(6-9-32)33-10-12-35(2,3)13-11-33/h4,7,14-18,20H,5-6,8-13H2,1-3H3/q+1.

What are the key properties of 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline?

4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline has a molecular weight of 474.61 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline is sourced from PubChem (CID 158644753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).