N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine

C21H23FN6O3 — CID 59743267

IUPACN-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
SMILESCCNc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc2cc(F)c(N3CCN(C)CC3)cc12
InChIInChI=1S/C21H23FN6O3/c1-3-23-21-15-12-18(27-10-8-26(2)9-11-27)16(22)13-17(15)24-19(25-21)6-4-14-5-7-20(31-14)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b6-4+
InChIKeyMAYSHDFUMZUNAP-GQCTYLIASA-N
MW426.45 g/mol
LogP3.62
Rot. Bonds6

About N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine

N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine (PubChem CID 59743267) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
PubChem CID59743267
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
SMILESCCNc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc2cc(F)c(N3CCN(C)CC3)cc12
InChIInChI=1S/C21H23FN6O3/c1-3-23-21-15-12-18(27-10-8-26(2)9-11-27)16(22)13-17(15)24-19(25-21)6-4-14-5-7-20(31-14)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b6-4+
InChIKeyMAYSHDFUMZUNAP-GQCTYLIASA-N
XLogP3.62
TPSA100.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine (CID 59743267) is N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine is CCNc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc2cc(F)c(N3CCN(C)CC3)cc12.
What is the InChIKey of N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The InChIKey is MAYSHDFUMZUNAP-GQCTYLIASA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-3-23-21-15-12-18(27-10-8-26(2)9-11-27)16(22)13-17(15)24-19(25-21)6-4-14-5-7-20(31-14)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b6-4+.
What are the key properties of N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine has a molecular weight of 426.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 59743267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).