(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

C44H42Cl2F4N8O4 — CID 158629687

IUPAC(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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C/CN(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/2C22H21ClF2N4O2/c2*1-29(2)7-6-18(25)20(30)9-13-8-15-19(11-21(13)31-3)26-12-27-22(15)28-14-4-5-17(24)16(23)10-14/h2*4-6,8,10-12H,7,9H2,1-3H3,(H,26,27,28)/b18-6+;18-6-
InChIKeyHZANXWCBONFGFO-DEBYQOGMSA-N
MW893.77 g/mol
LogP9.40
Rot. Bonds16

About (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

(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 (PubChem CID 158629687) has the molecular formula C44H42Cl2F4N8O4 and a molecular weight of 893.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158629687
Molecular FormulaC44H42Cl2F4N8O4
Molecular Weight893.77 g/mol
Exact Mass892.26
IUPAC Name(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
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C/CN(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/2C22H21ClF2N4O2/c2*1-29(2)7-6-18(25)20(30)9-13-8-15-19(11-21(13)31-3)26-12-27-22(15)28-14-4-5-17(24)16(23)10-14/h2*4-6,8,10-12H,7,9H2,1-3H3,(H,26,27,28)/b18-6+;18-6-
InChIKeyHZANXWCBONFGFO-DEBYQOGMSA-N
XLogP9.40
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.77
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
CID 163197421
(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one;(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 160724845
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 161091770
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
(E)-5-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 158496944
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
CID 160822255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C/CN(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C.
What is the InChIKey of (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?
The InChIKey is HZANXWCBONFGFO-DEBYQOGMSA-N. The full InChI is InChI=1S/2C22H21ClF2N4O2/c2*1-29(2)7-6-18(25)20(30)9-13-8-15-19(11-21(13)31-3)26-12-27-22(15)28-14-4-5-17(24)16(23)10-14/h2*4-6,8,10-12H,7,9H2,1-3H3,(H,26,27,28)/b18-6+;18-6-.
What are the key properties of (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?
(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 has a molecular weight of 893.77 g/mol, XLogP of 9.40, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158629687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).