N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

C26H26Cl2FN7O2S — CID 121427590

About N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide (PubChem CID 121427590) has the molecular formula C26H26Cl2FN7O2S and a molecular weight of 590.51 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
• PubChem CID: 121427590
• Molecular Formula: C26H26Cl2FN7O2S
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
• SMILES: CN1CCN(CCS(=O)(=O)Nc2cc(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cnc2Cl)CC1
• InChI: InChI=1S/C26H26Cl2FN7O2S/c1-35-6-8-36(9-7-35)10-11-39(37,38)34-24-13-18(15-30-25(24)28)17-2-5-23-20(12-17)26(32-16-31-23)33-19-3-4-22(29)21(27)14-19/h2-5,12-16,34H,6-11H2,1H3,(H,31,32,33)
• InChIKey: OWEHHPOEBMUHPE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide (CID 121427590) is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is CN1CCN(CCS(=O)(=O)Nc2cc(-c3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)cnc2Cl)CC1.

What is the InChIKey of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?

The InChIKey is OWEHHPOEBMUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN7O2S/c1-35-6-8-36(9-7-35)10-11-39(37,38)34-24-13-18(15-30-25(24)28)17-2-5-23-20(12-17)26(32-16-31-23)33-19-3-4-22(29)21(27)14-19/h2-5,12-16,34H,6-11H2,1H3,(H,31,32,33).

What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide has a molecular weight of 590.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is sourced from PubChem (CID 121427590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).