(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one

C111H135Cl3F4N16O19 — CID 157235912

IUPAC(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one
SMILESCCOCCOc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(F)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(CC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIInChI=1S/C29H37ClN4O5.C28H35ClN4O5.C28H35FN4O5.C26H28ClF3N4O4/c1-5-36-12-14-38-27-10-9-22(18-25(27)30)33-29-24-17-21(16-23(35)8-7-11-34(3)4)28(39-15-13-37-6-2)19-26(24)31-20-32-29;2*1-5-36-12-14-38-27-18-25-23(16-20(27)15-22(34)7-6-10-33(2)3)28(31-19-30-25)32-21-8-9-26(24(29)17-21)37-13-11-35-4;1-4-36-10-11-37-24-15-22-20(13-17(24)12-19(35)6-5-9-34(2)3)25(32-16-31-22)33-18-7-8-23(21(27)14-18)38-26(28,29)30/h7-10,17-20H,5-6,11-16H2,1-4H3,(H,31,32,33);2*6-9,16-19H,5,10-15H2,1-4H3,(H,30,31,32);5-8,13-16H,4,9-12H2,1-3H3,(H,31,32,33)/b8-7+;2*7-6+;6-5+
InChIKeyAUQBRDNPFMIEFU-VNQAISPESA-N
MW2179.74 g/mol
LogP19.54
Rot. Bonds62

About (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one

(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 157235912) has the molecular formula C111H135Cl3F4N16O19 and a molecular weight of 2179.74 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one
PubChem CID157235912
Molecular FormulaC111H135Cl3F4N16O19
Molecular Weight2179.74 g/mol
Exact Mass2176.91
IUPAC Name(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one
SMILESCCOCCOc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(F)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(CC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIInChI=1S/C29H37ClN4O5.C28H35ClN4O5.C28H35FN4O5.C26H28ClF3N4O4/c1-5-36-12-14-38-27-10-9-22(18-25(27)30)33-29-24-17-21(16-23(35)8-7-11-34(3)4)28(39-15-13-37-6-2)19-26(24)31-20-32-29;2*1-5-36-12-14-38-27-18-25-23(16-20(27)15-22(34)7-6-10-33(2)3)28(31-19-30-25)32-21-8-9-26(24(29)17-21)37-13-11-35-4;1-4-36-10-11-37-24-15-22-20(13-17(24)12-19(35)6-5-9-34(2)3)25(32-16-31-22)33-18-7-8-23(21(27)14-18)38-26(28,29)30/h7-10,17-20H,5-6,11-16H2,1-4H3,(H,31,32,33);2*6-9,16-19H,5,10-15H2,1-4H3,(H,30,31,32);5-8,13-16H,4,9-12H2,1-3H3,(H,31,32,33)/b8-7+;2*7-6+;6-5+
InChIKeyAUQBRDNPFMIEFU-VNQAISPESA-N
XLogP19.54
TPSA370.93 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds62
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.74
LogP ≤ 519.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one with MolForge

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Related Compounds

[3-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 71663680
(e)-N-((5-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)furan-2-yl)methyl)-N-(4-methoxybenzyl)-3-(pyridin-3-yl)acrylamide
CID 168432093
(e)-N-(4-(1-(4-((4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)-7-methoxyquinazolin-6-yl)oxy)butanoyl)piperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide
CID 168432098
N'-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-cyanomorpholine-4-carboximidamide
CID 10077489
2-[4-(3-Chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 17832940
8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide
CID 58172549
10-[5-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxydecan-2-one
CID 58172576
8-[5-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-1-hydroxyoctan-2-one
CID 58172600
6-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyhexanamide
CID 58172603
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 58300537
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 58409485
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 58458998

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one (CID 157235912) is (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one is CCOCCOc1cc2ncnc(Nc3ccc(OC(F)(F)F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(F)c3)c2cc1CC(=O)/C=C/CN(C)C.CCOCCOc1ccc(Nc2ncnc3cc(OCCOCC)c(CC(=O)/C=C/CN(C)C)cc23)cc1Cl.
What is the InChIKey of (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one?
The InChIKey is AUQBRDNPFMIEFU-VNQAISPESA-N. The full InChI is InChI=1S/C29H37ClN4O5.C28H35ClN4O5.C28H35FN4O5.C26H28ClF3N4O4/c1-5-36-12-14-38-27-10-9-22(18-25(27)30)33-29-24-17-21(16-23(35)8-7-11-34(3)4)28(39-15-13-37-6-2)19-26(24)31-20-32-29;2*1-5-36-12-14-38-27-18-25-23(16-20(27)15-22(34)7-6-10-33(2)3)28(31-19-30-25)32-21-8-9-26(24(29)17-21)37-13-11-35-4;1-4-36-10-11-37-24-15-22-20(13-17(24)12-19(35)6-5-9-34(2)3)25(32-16-31-22)33-18-7-8-23(21(27)14-18)38-26(28,29)30/h7-10,17-20H,5-6,11-16H2,1-4H3,(H,31,32,33);2*6-9,16-19H,5,10-15H2,1-4H3,(H,30,31,32);5-8,13-16H,4,9-12H2,1-3H3,(H,31,32,33)/b8-7+;2*7-6+;6-5+.
What are the key properties of (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one?
(E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 2179.74 g/mol, XLogP of 19.54, 62 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-(2-ethoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(2-methoxyethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[7-(2-ethoxyethoxy)-4-[3-fluoro-4-(2-methoxyethoxy)anilino]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 157235912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).