1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one

C23H21ClF2N4O3 — CID 166539123

IUPAC1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(c2cc3c(Nc4ccc(OC(F)F)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-4-20(31)30-10-23(2,11-30)15-8-14-17(9-19(15)32-3)27-12-28-21(14)29-13-5-6-18(16(24)7-13)33-22(25)26/h4-9,12,22H,1,10-11H2,2-3H3,(H,27,28,29)
InChIKeyMZHMFHQPUJPBBX-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.92
Rot. Bonds7

About 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one (PubChem CID 166539123) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one
PubChem CID166539123
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(c2cc3c(Nc4ccc(OC(F)F)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C23H21ClF2N4O3/c1-4-20(31)30-10-23(2,11-30)15-8-14-17(9-19(15)32-3)27-12-28-21(14)29-13-5-6-18(16(24)7-13)33-22(25)26/h4-9,12,22H,1,10-11H2,2-3H3,(H,27,28,29)
InChIKeyMZHMFHQPUJPBBX-UHFFFAOYSA-N
XLogP4.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate
CID 166539939
1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166540084
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166086283
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
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
1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 137376555
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
CID 167487523
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one (CID 166539123) is 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(c2cc3c(Nc4ccc(OC(F)F)c(Cl)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is MZHMFHQPUJPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-4-20(31)30-10-23(2,11-30)15-8-14-17(9-19(15)32-3)27-12-28-21(14)29-13-5-6-18(16(24)7-13)33-22(25)26/h4-9,12,22H,1,10-11H2,2-3H3,(H,27,28,29).
What are the key properties of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 474.90 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166539123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).