[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate

C21H17FN4O2 — CID 166539433

IUPAC[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
SMILESC#Cc1ccc(F)c(Nc2ncnc3ccc(OC(=O)N4CCCC4)cc23)c1
InChIInChI=1S/C21H17FN4O2/c1-2-14-5-7-17(22)19(11-14)25-20-16-12-15(6-8-18(16)23-13-24-20)28-21(27)26-9-3-4-10-26/h1,5-8,11-13H,3-4,9-10H2,(H,23,24,25)
InChIKeyJKOFVKBIIIEBMP-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.09
Rot. Bonds3

About [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate

[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate (PubChem CID 166539433) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
PubChem CID166539433
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
SMILESC#Cc1ccc(F)c(Nc2ncnc3ccc(OC(=O)N4CCCC4)cc23)c1
InChIInChI=1S/C21H17FN4O2/c1-2-14-5-7-17(22)19(11-14)25-20-16-12-15(6-8-18(16)23-13-24-20)28-21(27)26-9-3-4-10-26/h1,5-8,11-13H,3-4,9-10H2,(H,23,24,25)
InChIKeyJKOFVKBIIIEBMP-UHFFFAOYSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
CID 166539807
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide
CID 164870349
(2-methylquinolin-6-yl) pyrrolidine-1-carboxylate
CID 59825519

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate (CID 166539433) is [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate is C#Cc1ccc(F)c(Nc2ncnc3ccc(OC(=O)N4CCCC4)cc23)c1.
What is the InChIKey of [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is JKOFVKBIIIEBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-2-14-5-7-17(22)19(11-14)25-20-16-12-15(6-8-18(16)23-13-24-20)28-21(27)26-9-3-4-10-26/h1,5-8,11-13H,3-4,9-10H2,(H,23,24,25).
What are the key properties of [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 166539433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).