2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine

C29H26ClFN6 — CID 89212791

About 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine

2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 89212791) has the molecular formula C29H26ClFN6 and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

• Compound Name: 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine
• PubChem CID: 89212791
• Molecular Formula: C29H26ClFN6
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine
• SMILES: CN1CCN(c2ccnc(-c3cncc(-c4cc(C5=CC(Cl)CC=C5F)nc5ncccc45)c3)c2)CC1
• InChI: InChI=1S/C29H26ClFN6/c1-36-9-11-37(12-10-36)22-6-8-33-27(15-22)20-13-19(17-32-18-20)24-16-28(25-14-21(30)4-5-26(25)31)35-29-23(24)3-2-7-34-29/h2-3,5-8,13-18,21H,4,9-12H2,1H3
• InChIKey: ITUUBPZHKHDTBW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?

The IUPAC name of 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine (CID 89212791) is 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine.

What is the SMILES notation for 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?

The canonical SMILES for 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine is CN1CCN(c2ccnc(-c3cncc(-c4cc(C5=CC(Cl)CC=C5F)nc5ncccc45)c3)c2)CC1.

What is the InChIKey of 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?

The InChIKey is ITUUBPZHKHDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6/c1-36-9-11-37(12-10-36)22-6-8-33-27(15-22)20-13-19(17-32-18-20)24-16-28(25-14-21(30)4-5-26(25)31)35-29-23(24)3-2-7-34-29/h2-3,5-8,13-18,21H,4,9-12H2,1H3.

What are the key properties of 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine?

2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 513.02 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[5-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 89212791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).