N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide

C18H14ClFN4O2 — CID 74766099

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyTUYDDIWQXWTNSW-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.30
Rot. Bonds5

About N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide (PubChem CID 74766099) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
PubChem CID74766099
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyTUYDDIWQXWTNSW-UHFFFAOYSA-N
XLogP4.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]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

Afatinib
CID 10184653
Afatinib Dimaleate
CID 15606394
Dacomitinib
CID 11511120
Pelitinib
CID 6445562
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Canertinib
CID 156414
Canertinib Dihydrochloride
CID 156413
Allitinib
CID 24739943
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
Tuxobertinib
CID 154824631
Unii-M8R6eta52F
CID 56933206
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 5329009

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide (CID 74766099) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The InChIKey is TUYDDIWQXWTNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide has a molecular weight of 372.79 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 74766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).