1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C22H20Cl2N4O3 — CID 155242989

IUPAC1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1
InChIInChI=1S/C22H20Cl2N4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-5-4-13(23)8-16(17)24/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)
InChIKeyVJZFBNUADOMMRR-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.85
Rot. Bonds6

About 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155242989) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155242989
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1
InChIInChI=1S/C22H20Cl2N4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-5-4-13(23)8-16(17)24/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)
InChIKeyVJZFBNUADOMMRR-UHFFFAOYSA-N
XLogP4.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.85
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

1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-7-methoxyquinazolin-4-amine
CID 157290356
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
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-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 167215841
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
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-[5-[3-(dimethylamino)-4-fluorophenyl]-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086237
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 155242989) is 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VJZFBNUADOMMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-5-4-13(23)8-16(17)24/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27).
What are the key properties of 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 459.33 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155242989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).