N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide

C25H28ClFN6O4S2 — CID 58998354

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide (PubChem CID 58998354) has the molecular formula C25H28ClFN6O4S2 and a molecular weight of 595.12 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
• PubChem CID: 58998354
• Molecular Formula: C25H28ClFN6O4S2
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.13
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
• SMILES: COOSN1CCN(C(C)(C)C#Cc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1
• InChI: InChI=1S/C25H28ClFN6O4S2/c1-25(2,32-9-11-33(12-10-32)38-37-36-3)8-7-17-13-23-19(15-22(17)31-39(4,34)35)24(29-16-28-23)30-18-5-6-21(27)20(26)14-18/h5-6,13-16,31H,9-12H2,1-4H3,(H,28,29,30)
• InChIKey: BJRRFWQYJYTVGF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide (CID 58998354) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide is COOSN1CCN(C(C)(C)C#Cc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The InChIKey is BJRRFWQYJYTVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O4S2/c1-25(2,32-9-11-33(12-10-32)38-37-36-3)8-7-17-13-23-19(15-22(17)31-39(4,34)35)24(29-16-28-23)30-18-5-6-21(27)20(26)14-18/h5-6,13-16,31H,9-12H2,1-4H3,(H,28,29,30).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide has a molecular weight of 595.12 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 58998354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).