(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

C21H19ClF3N5O2 — CID 71512474

IUPAC(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIInChI=1S/C21H19ClF3N5O2/c1-30(2)7-6-13(24)21(31)29-16-8-11-15(9-17(16)32-3)26-10-27-20(11)28-14-5-4-12(23)18(22)19(14)25/h4-6,8-10H,7H2,1-3H3,(H,29,31)(H,26,27,28)/b13-6-
InChIKeyCVCDGRYADHIKQL-MLPAPPSSSA-N
MW465.86 g/mol
LogP4.67
Rot. Bonds7

About (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 71512474) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
PubChem CID71512474
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C(F)=C/CN(C)C
InChIInChI=1S/C21H19ClF3N5O2/c1-30(2)7-6-13(24)21(31)29-16-8-11-15(9-17(16)32-3)26-10-27-20(11)28-14-5-4-12(23)18(22)19(14)25/h4-6,8-10H,7H2,1-3H3,(H,29,31)(H,26,27,28)/b13-6-
InChIKeyCVCDGRYADHIKQL-MLPAPPSSSA-N
XLogP4.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.67
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'}

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Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71244667
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
N-[4-(3-chloro-2,4-difluoroanilino)-7-[[(3R)-oxolan-3-yl]methoxy]quinazolin-6-yl]-2-fluoroprop-2-enamide
CID 90282530
(Z)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305913
(E)-4-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluorobut-2-enamide
CID 86305914
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134271552
(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 71512474) is (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C(F)=C/CN(C)C.
What is the InChIKey of (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is CVCDGRYADHIKQL-MLPAPPSSSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-30(2)7-6-13(24)21(31)29-16-8-11-15(9-17(16)32-3)26-10-27-20(11)28-14-5-4-12(23)18(22)19(14)25/h4-6,8-10H,7H2,1-3H3,(H,29,31)(H,26,27,28)/b13-6-.
What are the key properties of (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 465.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 71512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).