N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide

C22H26FIN6O2S — CID 89321136

IUPACN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide
SMILESCN1CCN(Cc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C22H26FIN6O2S/c1-29-5-7-30(8-6-29)13-16-10-21-18(11-20(16)28-33(2,31)32)22(26-14-25-21)27-17-3-4-19(23)15(9-17)12-24/h3-4,9-11,14,28H,5-8,12-13H2,1-2H3,(H,25,26,27)
InChIKeyBXJDINQGDMRWRR-UHFFFAOYSA-N
MW584.46 g/mol
LogP3.57
Rot. Bonds7

About N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide (PubChem CID 89321136) has the molecular formula C22H26FIN6O2S and a molecular weight of 584.46 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide
PubChem CID89321136
Molecular FormulaC22H26FIN6O2S
Molecular Weight584.46 g/mol
Exact Mass584.09
IUPAC NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide
SMILESCN1CCN(Cc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C22H26FIN6O2S/c1-29-5-7-30(8-6-29)13-16-10-21-18(11-20(16)28-33(2,31)32)22(26-14-25-21)27-17-3-4-19(23)15(9-17)12-24/h3-4,9-11,14,28H,5-8,12-13H2,1-2H3,(H,25,26,27)
InChIKeyBXJDINQGDMRWRR-UHFFFAOYSA-N
XLogP3.57
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.46
LogP ≤ 53.57
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

CID 9207874
CID 9207874
CID 49872925
CID 49872925
CID 2954542
CID 2954542
CID 9460093
CID 9460093
CID 10106867
CID 10106867
CID 22030158
CID 22030158
CID 44129212
CID 44129212
CID 44271549
CID 44271549
CID 44401460
CID 44401460
CID 45379922
CID 45379922
CID 52932687
CID 52932687
CID 52936114
CID 52936114

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide (CID 89321136) is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide is CN1CCN(Cc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide?
The InChIKey is BXJDINQGDMRWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN6O2S/c1-29-5-7-30(8-6-29)13-16-10-21-18(11-20(16)28-33(2,31)32)22(26-14-25-21)27-17-3-4-19(23)15(9-17)12-24/h3-4,9-11,14,28H,5-8,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide?
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide has a molecular weight of 584.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 89321136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).