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

C27H32FIN6O2 — CID 89321138

IUPACN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1C(C)(C)N1CCN(C)CC1
InChIInChI=1S/C27H32FIN6O2/c1-17(36)11-25(37)33-24-13-20-23(14-21(24)27(2,3)35-9-7-34(4)8-10-35)30-16-31-26(20)32-19-5-6-22(28)18(12-19)15-29/h5-6,12-14,16H,7-11,15H2,1-4H3,(H,33,37)(H,30,31,32)
InChIKeyMAUPQCLNXYSXQC-UHFFFAOYSA-N
MW618.50 g/mol
LogP4.85
Rot. Bonds8

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

N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide (PubChem CID 89321138) has the molecular formula C27H32FIN6O2 and a molecular weight of 618.50 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
PubChem CID89321138
Molecular FormulaC27H32FIN6O2
Molecular Weight618.50 g/mol
Exact Mass618.16
IUPAC NameN-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1C(C)(C)N1CCN(C)CC1
InChIInChI=1S/C27H32FIN6O2/c1-17(36)11-25(37)33-24-13-20-23(14-21(24)27(2,3)35-9-7-34(4)8-10-35)30-16-31-26(20)32-19-5-6-22(28)18(12-19)15-29/h5-6,12-14,16H,7-11,15H2,1-4H3,(H,33,37)(H,30,31,32)
InChIKeyMAUPQCLNXYSXQC-UHFFFAOYSA-N
XLogP4.85
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
CID 89320962
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-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
CID 89321110
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-fluoro-3-(iodomethyl)phenyl]-7-[2-(4-methylpiperazin-1-yl)ethyl]-6-nitroquinazolin-4-amine
CID 89320959
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
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-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389
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-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998356

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide?
The IUPAC name of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide (CID 89321138) is N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide.
What is the SMILES notation for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide?
The canonical SMILES for N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1cc2c(Nc3ccc(F)c(CI)c3)ncnc2cc1C(C)(C)N1CCN(C)CC1.
What is the InChIKey of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide?
The InChIKey is MAUPQCLNXYSXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FIN6O2/c1-17(36)11-25(37)33-24-13-20-23(14-21(24)27(2,3)35-9-7-34(4)8-10-35)30-16-31-26(20)32-19-5-6-22(28)18(12-19)15-29/h5-6,12-14,16H,7-11,15H2,1-4H3,(H,33,37)(H,30,31,32).
What are the key properties of N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide?
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide has a molecular weight of 618.50 g/mol, XLogP of 4.85, 8 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-[2-(4-methylpiperazin-1-yl)propan-2-yl]quinazolin-6-yl]-3-oxobutanamide is sourced from PubChem (CID 89321138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).