2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile

C25H17F2N5 — CID 142126207

IUPAC2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile
SMILESCCC1N=C(Nc2nc(-c3ccccc3C#N)nc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C25H17F2N5/c1-2-20-22-18(11-15(26)12-19(22)27)25(29-20)32-24-17-9-5-6-10-21(17)30-23(31-24)16-8-4-3-7-14(16)13-28/h3-12,20H,2H2,1H3,(H,29,30,31,32)
InChIKeyPWSRKLXEBVLFLZ-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.77
Rot. Bonds3

About 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile

2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile (PubChem CID 142126207) has the molecular formula C25H17F2N5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile
PubChem CID142126207
Molecular FormulaC25H17F2N5
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile
SMILESCCC1N=C(Nc2nc(-c3ccccc3C#N)nc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C25H17F2N5/c1-2-20-22-18(11-15(26)12-19(22)27)25(29-20)32-24-17-9-5-6-10-21(17)30-23(31-24)16-8-4-3-7-14(16)13-28/h3-12,20H,2H2,1H3,(H,29,30,31,32)
InChIKeyPWSRKLXEBVLFLZ-UHFFFAOYSA-N
XLogP5.77
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-N-(4-ethyl-5-methyl-4H-imidazol-2-yl)quinazolin-4-amine
CID 142126074
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine
CID 162578211
N,2-bis(2-fluorophenyl)quinazolin-4-amine
CID 757185
N-(4-ethyl-5-methyl-4H-imidazol-2-yl)-2-(2-methoxyphenyl)quinazolin-4-amine
CID 142127971
[2-(2,4-difluorophenyl)quinazolin-4-yl]hydrazine
CID 62241786
N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162548998
2-(2-cyclopropylphenyl)-N-[(4R)-4-ethyl-5-methyl-4H-imidazol-2-yl]quinazolin-4-amine
CID 142128023
N-(3-ethyl-4-fluoro-3H-isoindol-1-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142128188
N-(2-ethyl-3-thiophen-2-yl-2H-pyrrol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 142126102
N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine
CID 3428781
2-(2,6-dimethylphenyl)-N-(2-ethyl-3-methyl-2H-pyrrol-5-yl)quinazolin-4-amine
CID 142126755
2-(2-fluorophenyl)-N-(3-methoxyphenyl)quinazolin-4-amine
CID 757186

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile?
The IUPAC name of 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile (CID 142126207) is 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile?
The canonical SMILES for 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile is CCC1N=C(Nc2nc(-c3ccccc3C#N)nc3ccccc23)c2cc(F)cc(F)c21.
What is the InChIKey of 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile?
The InChIKey is PWSRKLXEBVLFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5/c1-2-20-22-18(11-15(26)12-19(22)27)25(29-20)32-24-17-9-5-6-10-21(17)30-23(31-24)16-8-4-3-7-14(16)13-28/h3-12,20H,2H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile?
2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile has a molecular weight of 425.44 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyl-4,6-difluoro-3H-isoindol-1-yl)amino]quinazolin-2-yl]benzonitrile is sourced from PubChem (CID 142126207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).