4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile

C22H24FN5 — CID 160517168

IUPAC4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile
SMILESCCC(CC)CNc1nc(Nc2ccc(F)c(C)c2)nc2c(C#N)cccc12
InChIInChI=1S/C22H24FN5/c1-4-15(5-2)13-25-21-18-8-6-7-16(12-24)20(18)27-22(28-21)26-17-9-10-19(23)14(3)11-17/h6-11,15H,4-5,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyREXLFHRHNWRGCK-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.54
Rot. Bonds7

About 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile

4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile (PubChem CID 160517168) has the molecular formula C22H24FN5 and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile.

Molecular Properties

Compound Name4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile
PubChem CID160517168
Molecular FormulaC22H24FN5
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile
SMILESCCC(CC)CNc1nc(Nc2ccc(F)c(C)c2)nc2c(C#N)cccc12
InChIInChI=1S/C22H24FN5/c1-4-15(5-2)13-25-21-18-8-6-7-16(12-24)20(18)27-22(28-21)26-17-9-10-19(23)14(3)11-17/h6-11,15H,4-5,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyREXLFHRHNWRGCK-UHFFFAOYSA-N
XLogP5.54
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
CID 135382678
8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
CID 135382419
3-chloro-2-(4-fluoro-3-methylanilino)pyridine-4-carbonitrile
CID 107057585
2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
CID 95922444
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
N-(4-fluoro-3-methylphenyl)-2H-tetrazol-5-amine
CID 164653277
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80824692
6-ethoxy-2-N-(4-fluoro-3-methylphenyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80825210

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile?
The IUPAC name of 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile (CID 160517168) is 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile.
What is the SMILES notation for 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile?
The canonical SMILES for 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile is CCC(CC)CNc1nc(Nc2ccc(F)c(C)c2)nc2c(C#N)cccc12.
What is the InChIKey of 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile?
The InChIKey is REXLFHRHNWRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5/c1-4-15(5-2)13-25-21-18-8-6-7-16(12-24)20(18)27-22(28-21)26-17-9-10-19(23)14(3)11-17/h6-11,15H,4-5,13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile?
4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile is sourced from PubChem (CID 160517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).