N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide

C20H12ClFN4O — CID 71556124

IUPACN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
SMILESC#CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C20H12ClFN4O/c1-2-19(27)23-9-3-4-13-5-8-18-15(10-13)20(25-12-24-18)26-14-6-7-17(22)16(21)11-14/h1,5-8,10-12H,9H2,(H,23,27)(H,24,25,26)
InChIKeyHVNLFHYYAFPJHL-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.27
Rot. Bonds3

About N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide

N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide (PubChem CID 71556124) has the molecular formula C20H12ClFN4O and a molecular weight of 378.79 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
PubChem CID71556124
Molecular FormulaC20H12ClFN4O
Molecular Weight378.79 g/mol
Exact Mass378.07
IUPAC NameN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
SMILESC#CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C20H12ClFN4O/c1-2-19(27)23-9-3-4-13-5-8-18-15(10-13)20(25-12-24-18)26-14-6-7-17(22)16(21)11-14/h1,5-8,10-12H,9H2,(H,23,27)(H,24,25,26)
InChIKeyHVNLFHYYAFPJHL-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 22484278
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine
CID 151745087
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-difluorophenyl)methyl]quinazoline-4,6-diamine
CID 156755708
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide?
The IUPAC name of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide (CID 71556124) is N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide.
What is the SMILES notation for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide?
The canonical SMILES for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide is C#CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide?
The InChIKey is HVNLFHYYAFPJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O/c1-2-19(27)23-9-3-4-13-5-8-18-15(10-13)20(25-12-24-18)26-14-6-7-17(22)16(21)11-14/h1,5-8,10-12H,9H2,(H,23,27)(H,24,25,26).
What are the key properties of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide?
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide has a molecular weight of 378.79 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide is sourced from PubChem (CID 71556124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).