4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide

C20H17ClF2N4O3 — CID 68625101

IUPAC4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
SMILESC=C(CCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(N)=O
InChIInChI=1S/C20H17ClF2N4O3/c1-10(19(24)28)5-6-30-16-7-11-14(8-15(16)29-2)25-9-26-20(11)27-13-4-3-12(22)17(21)18(13)23/h3-4,7-9H,1,5-6H2,2H3,(H2,24,28)(H,25,26,27)
InChIKeyQEYBOWAAEGDAFM-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.12
Rot. Bonds8

About 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide

4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide (PubChem CID 68625101) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide.

Molecular Properties

Compound Name4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
PubChem CID68625101
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC Name4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
SMILESC=C(CCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(N)=O
InChIInChI=1S/C20H17ClF2N4O3/c1-10(19(24)28)5-6-30-16-7-11-14(8-15(16)29-2)25-9-26-20(11)27-13-4-3-12(22)17(21)18(13)23/h3-4,7-9H,1,5-6H2,2H3,(H2,24,28)(H,25,26,27)
InChIKeyQEYBOWAAEGDAFM-UHFFFAOYSA-N
XLogP4.12
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide 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

3-[4-(2-fluoro-4-methylanilino)-6-methoxyquinazolin-7-yl]oxypropanamide
CID 130310905
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404851
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71512474
2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11421816
(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
CID 141243696
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide?
The IUPAC name of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide (CID 68625101) is 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide.
What is the SMILES notation for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide?
The canonical SMILES for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide is C=C(CCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(N)=O.
What is the InChIKey of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide?
The InChIKey is QEYBOWAAEGDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-10(19(24)28)5-6-30-16-7-11-14(8-15(16)29-2)25-9-26-20(11)27-13-4-3-12(22)17(21)18(13)23/h3-4,7-9H,1,5-6H2,2H3,(H2,24,28)(H,25,26,27).
What are the key properties of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide?
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide has a molecular weight of 434.83 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide is sourced from PubChem (CID 68625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).