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

C25H32FIN6O4S2 — CID 89321104

IUPACN-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide
SMILESCN1CCN(C(C)(C)c2cc3c(Nc4ccc(F)c(CI)c4)ncnc3cc2N(S(C)(=O)=O)S(C)(=O)=O)CC1
InChIInChI=1S/C25H32FIN6O4S2/c1-25(2,32-10-8-31(3)9-11-32)20-13-19-22(14-23(20)33(38(4,34)35)39(5,36)37)28-16-29-24(19)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,29,30)
InChIKeyDLOVTESQRLRLIH-UHFFFAOYSA-N
MW690.61 g/mol
LogP3.66
Rot. Bonds8

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

N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 89321104) has the molecular formula C25H32FIN6O4S2 and a molecular weight of 690.61 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID89321104
Molecular FormulaC25H32FIN6O4S2
Molecular Weight690.61 g/mol
Exact Mass690.10
IUPAC NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide
SMILESCN1CCN(C(C)(C)c2cc3c(Nc4ccc(F)c(CI)c4)ncnc3cc2N(S(C)(=O)=O)S(C)(=O)=O)CC1
InChIInChI=1S/C25H32FIN6O4S2/c1-25(2,32-10-8-31(3)9-11-32)20-13-19-22(14-23(20)33(38(4,34)35)39(5,36)37)28-16-29-24(19)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,29,30)
InChIKeyDLOVTESQRLRLIH-UHFFFAOYSA-N
XLogP3.66
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide (CID 89321104) is N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide is CN1CCN(C(C)(C)c2cc3c(Nc4ccc(F)c(CI)c4)ncnc3cc2N(S(C)(=O)=O)S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is DLOVTESQRLRLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FIN6O4S2/c1-25(2,32-10-8-31(3)9-11-32)20-13-19-22(14-23(20)33(38(4,34)35)39(5,36)37)28-16-29-24(19)30-18-6-7-21(26)17(12-18)15-27/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,29,30).
What are the key properties of N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 690.61 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-3-(iodomethyl)anilino]-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-7-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 89321104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).