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

C22H23FN6O3 — CID 90958018

IUPACN-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
SMILESCN1CCN(c2ccc3nc(C=Cc4ccc([N+](=O)[O-])o4)nc(NC4CC4)c3c2F)CC1
InChIInChI=1S/C22H23FN6O3/c1-27-10-12-28(13-11-27)17-7-6-16-20(21(17)23)22(24-14-2-3-14)26-18(25-16)8-4-15-5-9-19(32-15)29(30)31/h4-9,14H,2-3,10-13H2,1H3,(H,24,25,26)
InChIKeyJBGFNAGSUJJKJE-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.77
Rot. Bonds6

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

N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine (PubChem CID 90958018) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
PubChem CID90958018
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
SMILESCN1CCN(c2ccc3nc(C=Cc4ccc([N+](=O)[O-])o4)nc(NC4CC4)c3c2F)CC1
InChIInChI=1S/C22H23FN6O3/c1-27-10-12-28(13-11-27)17-7-6-16-20(21(17)23)22(24-14-2-3-14)26-18(25-16)8-4-15-5-9-19(32-15)29(30)31/h4-9,14H,2-3,10-13H2,1H3,(H,24,25,26)
InChIKeyJBGFNAGSUJJKJE-UHFFFAOYSA-N
XLogP3.77
TPSA100.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.77
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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Related Compounds

N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136612146
4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
CID 160587704
3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid
CID 72558219
4-[7-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-6-yl]morpholine
CID 69170976
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
CID 59774690
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 11646853
4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 140510614
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine (CID 90958018) is N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine is CN1CCN(c2ccc3nc(C=Cc4ccc([N+](=O)[O-])o4)nc(NC4CC4)c3c2F)CC1.
What is the InChIKey of N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
The InChIKey is JBGFNAGSUJJKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-27-10-12-28(13-11-27)17-7-6-16-20(21(17)23)22(24-14-2-3-14)26-18(25-16)8-4-15-5-9-19(32-15)29(30)31/h4-9,14H,2-3,10-13H2,1H3,(H,24,25,26).
What are the key properties of N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine?
N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine has a molecular weight of 438.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 90958018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).