N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide

C27H32ClFN6O3S — CID 58998197

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide (PubChem CID 58998197) has the molecular formula C27H32ClFN6O3S and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
• PubChem CID: 58998197
• Molecular Formula: C27H32ClFN6O3S
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
• SMILES: COCCN1CCN(C(C)(C)C#Cc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1
• InChI: InChI=1S/C27H32ClFN6O3S/c1-27(2,35-11-9-34(10-12-35)13-14-38-3)8-7-19-15-25-21(17-24(19)33-39(4,36)37)26(31-18-30-25)32-20-5-6-23(29)22(28)16-20/h5-6,15-18,33H,9-14H2,1-4H3,(H,30,31,32)
• InChIKey: DGLFUHVFBAMBCF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.69 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	575.11
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide (CID 58998197) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide is COCCN1CCN(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-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide?

The InChIKey is DGLFUHVFBAMBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O3S/c1-27(2,35-11-9-34(10-12-35)13-14-38-3)8-7-19-15-25-21(17-24(19)33-39(4,36)37)26(31-18-30-25)32-20-5-6-23(29)22(28)16-20/h5-6,15-18,33H,9-14H2,1-4H3,(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide has a molecular weight of 575.11 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 58998197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).