7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine

C21H22FN5O3 — CID 69229320

IUPAC7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(C=Cc2nc(NCCCN3CCCC3)c3ccc(F)cc3n2)o1
InChIInChI=1S/C21H22FN5O3/c22-15-4-7-17-18(14-15)24-19(8-5-16-6-9-20(30-16)27(28)29)25-21(17)23-10-3-13-26-11-1-2-12-26/h4-9,14H,1-3,10-13H2,(H,23,24,25)
InChIKeyQIJQFYGMZQXLFS-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.34
Rot. Bonds8

About 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine

7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine (PubChem CID 69229320) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
PubChem CID69229320
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(C=Cc2nc(NCCCN3CCCC3)c3ccc(F)cc3n2)o1
InChIInChI=1S/C21H22FN5O3/c22-15-4-7-17-18(14-15)24-19(8-5-16-6-9-20(30-16)27(28)29)25-21(17)23-10-3-13-26-11-1-2-12-26/h4-9,14H,1-3,10-13H2,(H,23,24,25)
InChIKeyQIJQFYGMZQXLFS-UHFFFAOYSA-N
XLogP4.34
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453160
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
CID 59774690
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453138
2-chloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960814
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea
CID 177448307
1-hydroxy-2-methyl-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-3-one
CID 90767934
4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
4-N-(3,5-dichlorophenyl)-2-N-(3-piperidin-1-ylpropyl)quinazoline-2,4-diamine
CID 12703339

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine?
The IUPAC name of 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine (CID 69229320) is 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine is O=[N+]([O-])c1ccc(C=Cc2nc(NCCCN3CCCC3)c3ccc(F)cc3n2)o1.
What is the InChIKey of 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine?
The InChIKey is QIJQFYGMZQXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-15-4-7-17-18(14-15)24-19(8-5-16-6-9-20(30-16)27(28)29)25-21(17)23-10-3-13-26-11-1-2-12-26/h4-9,14H,1-3,10-13H2,(H,23,24,25).
What are the key properties of 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine?
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine has a molecular weight of 411.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 69229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).