N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide

C22H20Cl2N4O3 — CID 167487523

IUPACN-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C22H20Cl2N4O3/c1-3-21(29)27-13-6-14(7-13)31-20-9-15-18(10-19(20)30-2)25-11-26-22(15)28-12-4-5-16(23)17(24)8-12/h3-5,8-11,13-14H,1,6-7H2,2H3,(H,27,29)(H,25,26,28)
InChIKeyBOYPPROTGSODBW-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.90
Rot. Bonds7

About N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide

N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide (PubChem CID 167487523) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
PubChem CID167487523
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC NameN-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C22H20Cl2N4O3/c1-3-21(29)27-13-6-14(7-13)31-20-9-15-18(10-19(20)30-2)25-11-26-22(15)28-12-4-5-16(23)17(24)8-12/h3-5,8-11,13-14H,1,6-7H2,2H3,(H,27,29)(H,25,26,28)
InChIKeyBOYPPROTGSODBW-UHFFFAOYSA-N
XLogP4.90
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
CID 91291086
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine
CID 157251183
1-[3-[4-[4-(1,3-benzoxazol-5-yloxy)-3-chloroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 163899230

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide (CID 167487523) is N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide is C=CC(=O)NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)C1.
What is the InChIKey of N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide?
The InChIKey is BOYPPROTGSODBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-3-21(29)27-13-6-14(7-13)31-20-9-15-18(10-19(20)30-2)25-11-26-22(15)28-12-4-5-16(23)17(24)8-12/h3-5,8-11,13-14H,1,6-7H2,2H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide?
N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide has a molecular weight of 459.33 g/mol, XLogP of 4.90, 7 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-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide is sourced from PubChem (CID 167487523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).