N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine

C28H28F2N4 — CID 142127006

IUPACN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine
SMILESC=C(Nc1nc(-c2ccccc2C(C)C)nc2ccccc12)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C28H28F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,31H,4-5,14H2,1-3H3,(H,32,33,34)
InChIKeyYLBRNCYBJYIKKZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.60
Rot. Bonds8

About N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine

N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine (PubChem CID 142127006) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine
PubChem CID142127006
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine
SMILESC=C(Nc1nc(-c2ccccc2C(C)C)nc2ccccc12)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C28H28F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,31H,4-5,14H2,1-3H3,(H,32,33,34)
InChIKeyYLBRNCYBJYIKKZ-UHFFFAOYSA-N
XLogP7.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-amine
CID 142126476
2-(2-chlorophenyl)-N-[1-(5-fluoro-2-hexan-3-ylphenyl)ethenyl]quinazolin-4-amine
CID 142127288
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
CID 142125816
N-[1-[[2-(2,4-difluorophenyl)quinazolin-4-yl]amino]ethenyl]-N'-propylethanimidamide
CID 142126651
butane;ethane;2-[2-(methoxymethyl)phenyl]-N-[1-(2-methylphenyl)ethenyl]quinazolin-4-amine;propane
CID 142127606
N-[1-[3-fluoro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142126995
2-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]phenol
CID 135597702
(3Z)-2-N-[2-(2-methylphenyl)quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine
CID 142128440
2-phenyl-N-propylquinazolin-4-amine
CID 10244508
2-N-(4-fluorophenyl)-4-N-propylquinazoline-2,4-diamine
CID 91966173
(3Z)-2-N-(2-naphthalen-1-ylquinazolin-4-yl)-4-N,4-N-dipropylpenta-1,3-diene-2,4-diamine
CID 142126644
2-(2-cyclopropylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine;2-(2-ethynylphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)quinazolin-4-amine;2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]quinazolin-2-yl]benzamide;bis(N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(2-propan-2-ylphenyl)quinazolin-4-amine)
CID 160867602

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine?
The IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine (CID 142127006) is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine is C=C(Nc1nc(-c2ccccc2C(C)C)nc2ccccc12)c1cc(F)cc(F)c1NCCC.
What is the InChIKey of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine?
The InChIKey is YLBRNCYBJYIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-5-14-31-26-23(15-19(29)16-24(26)30)18(4)32-28-22-12-8-9-13-25(22)33-27(34-28)21-11-7-6-10-20(21)17(2)3/h6-13,15-17,31H,4-5,14H2,1-3H3,(H,32,33,34).
What are the key properties of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine?
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine has a molecular weight of 458.56 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-(2-propan-2-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 142127006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).