N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine

C22H24FIN6O2 — CID 89320959

IUPACN-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine
SMILESCN1CCN(CCc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24FIN6O2/c1-28-6-8-29(9-7-28)5-4-15-11-20-18(12-21(15)30(31)32)22(26-14-25-20)27-17-2-3-19(23)16(10-17)13-24/h2-3,10-12,14H,4-9,13H2,1H3,(H,25,26,27)
InChIKeyPBTSWPLCKSHBKT-UHFFFAOYSA-N
MW550.38 g/mol
LogP4.15
Rot. Bonds7

About N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine

N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine (PubChem CID 89320959) has the molecular formula C22H24FIN6O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine
PubChem CID89320959
Molecular FormulaC22H24FIN6O2
Molecular Weight550.38 g/mol
Exact Mass550.10
IUPAC NameN-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine
SMILESCN1CCN(CCc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H24FIN6O2/c1-28-6-8-29(9-7-28)5-4-15-11-20-18(12-21(15)30(31)32)22(26-14-25-20)27-17-2-3-19(23)16(10-17)13-24/h2-3,10-12,14H,4-9,13H2,1H3,(H,25,26,27)
InChIKeyPBTSWPLCKSHBKT-UHFFFAOYSA-N
XLogP4.15
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine with MolForge

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Related Compounds

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-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
CID 89321138
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
CID 89320962
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
CID 89321110
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]-6-nitroquinazolin-4-amine;4-N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazoline-4,6-diamine;iron
CID 161304002
7-fluoro-N-(3-iodophenyl)-6-nitroquinazolin-4-amine
CID 25259033
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine (CID 89320959) is N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine is CN1CCN(CCc2cc3ncnc(Nc4ccc(F)c(CI)c4)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine?
The InChIKey is PBTSWPLCKSHBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN6O2/c1-28-6-8-29(9-7-28)5-4-15-11-20-18(12-21(15)30(31)32)22(26-14-25-20)27-17-2-3-19(23)16(10-17)13-24/h2-3,10-12,14H,4-9,13H2,1H3,(H,25,26,27).
What are the key properties of N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine?
N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine has a molecular weight of 550.38 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 89320959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).