N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide

C23H19Cl2FN4O3 — CID 167487807

IUPACN-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C23H19Cl2FN4O3/c1-3-4-20(31)29-12-7-13(8-12)33-19-9-14-17(10-18(19)32-2)27-11-28-23(14)30-16-6-5-15(24)21(25)22(16)26/h5-6,9-13H,7-8H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyHQQKJSXMELJJID-UHFFFAOYSA-N
MW489.33 g/mol
LogP4.88
Rot. Bonds6

About N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide

N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide (PubChem CID 167487807) has the molecular formula C23H19Cl2FN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
PubChem CID167487807
Molecular FormulaC23H19Cl2FN4O3
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC NameN-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
SMILESCC#CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C23H19Cl2FN4O3/c1-3-4-20(31)29-12-7-13(8-12)33-19-9-14-17(10-18(19)32-2)27-11-28-23(14)30-16-6-5-15(24)21(25)22(16)26/h5-6,9-13H,7-8H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyHQQKJSXMELJJID-UHFFFAOYSA-N
XLogP4.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide with MolForge

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Launch Full Analysis

Related Compounds

[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155267085
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
CID 167487523
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal
CID 167488003
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide?
The IUPAC name of N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide (CID 167487807) is N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide.
What is the SMILES notation for N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide?
The canonical SMILES for N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide is CC#CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide?
The InChIKey is HQQKJSXMELJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O3/c1-3-4-20(31)29-12-7-13(8-12)33-19-9-14-17(10-18(19)32-2)27-11-28-23(14)30-16-6-5-15(24)21(25)22(16)26/h5-6,9-13H,7-8H2,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide?
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide has a molecular weight of 489.33 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide is sourced from PubChem (CID 167487807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).