N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide

C25H32FIN6O2S — CID 89320962

IUPACN-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
SMILESCCN1CCN(C(C)(C)c2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C25H32FIN6O2S/c1-5-32-8-10-33(11-9-32)25(2,3)20-14-22-19(13-23(20)31-36(4,34)35)24(29-16-28-22)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3,(H,28,29,30)
InChIKeyKUFBYYGWHYSUDQ-UHFFFAOYSA-N
MW626.54 g/mol
LogP4.69
Rot. Bonds8

About N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide

N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide (PubChem CID 89320962) has the molecular formula C25H32FIN6O2S and a molecular weight of 626.54 g/mol. Its IUPAC name is N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
PubChem CID89320962
Molecular FormulaC25H32FIN6O2S
Molecular Weight626.54 g/mol
Exact Mass626.13
IUPAC NameN-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
SMILESCCN1CCN(C(C)(C)c2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C25H32FIN6O2S/c1-5-32-8-10-33(11-9-32)25(2,3)20-14-22-19(13-23(20)31-36(4,34)35)24(29-16-28-22)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3,(H,28,29,30)
InChIKeyKUFBYYGWHYSUDQ-UHFFFAOYSA-N
XLogP4.69
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
CID 89321138
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
CID 89321097
N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
CID 58998281
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide
CID 89321034
N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine
CID 89320959
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998354
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 71158359
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
CID 89321110

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide (CID 89320962) is N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide is CCN1CCN(C(C)(C)c2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide?
The InChIKey is KUFBYYGWHYSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FIN6O2S/c1-5-32-8-10-33(11-9-32)25(2,3)20-14-22-19(13-23(20)31-36(4,34)35)24(29-16-28-22)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3,(H,28,29,30).
What are the key properties of N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide?
N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide has a molecular weight of 626.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 89320962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).