4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one

C26H19F2N3O — CID 160515348

IUPAC4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCc4ccc(F)cc4F)cc23)c1
InChIInChI=1S/C26H19F2N3O/c1-2-17-4-3-5-21(12-17)31-26-23-14-18(6-11-25(23)29-16-30-26)13-22(32)10-8-19-7-9-20(27)15-24(19)28/h1,3-7,9,11-12,14-16H,8,10,13H2,(H,29,30,31)
InChIKeyKEKBFOIGCPUHHV-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.38
Rot. Bonds7

About 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one

4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one (PubChem CID 160515348) has the molecular formula C26H19F2N3O and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one
PubChem CID160515348
Molecular FormulaC26H19F2N3O
Molecular Weight427.45 g/mol
Exact Mass427.15
IUPAC Name4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCc4ccc(F)cc4F)cc23)c1
InChIInChI=1S/C26H19F2N3O/c1-2-17-4-3-5-21(12-17)31-26-23-14-18(6-11-25(23)29-16-30-26)13-22(32)10-8-19-7-9-20(27)15-24(19)28/h1,3-7,9,11-12,14-16H,8,10,13H2,(H,29,30,31)
InChIKeyKEKBFOIGCPUHHV-UHFFFAOYSA-N
XLogP5.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one with MolForge

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Related Compounds

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 157095646
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one?
The IUPAC name of 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one (CID 160515348) is 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one is C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CCc4ccc(F)cc4F)cc23)c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one?
The InChIKey is KEKBFOIGCPUHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O/c1-2-17-4-3-5-21(12-17)31-26-23-14-18(6-11-25(23)29-16-30-26)13-22(32)10-8-19-7-9-20(27)15-24(19)28/h1,3-7,9,11-12,14-16H,8,10,13H2,(H,29,30,31).
What are the key properties of 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one?
4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one has a molecular weight of 427.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one is sourced from PubChem (CID 160515348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).