(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile

C143H146Cl5F3N22O13 — CID 158760249

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCCN1C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@@H]1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C.COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C
InChIInChI=1S/C34H34ClN5O3.C33H32ClN5O3.C26H28ClFN4O3.2C25H26ClFN4O2/c1-3-42-33-19-31-29(17-23(33)16-28(41)12-11-27-9-5-7-15-40(27)2)34(24(20-36)21-38-31)39-25-10-13-32(30(35)18-25)43-22-26-8-4-6-14-37-26;1-3-41-32-18-30-28(16-22(32)15-27(40)11-10-26-8-6-14-39(26)2)33(23(19-35)20-37-30)38-24-9-12-31(29(34)17-24)42-21-25-7-4-5-13-36-25;1-32-9-3-4-19(32)6-7-20(33)12-17-13-21-24(15-25(17)35-11-10-34-2)29-16-30-26(21)31-18-5-8-23(28)22(27)14-18;2*1-3-33-24-14-23-20(12-16(24)11-19(32)8-7-18-5-4-10-31(18)2)25(29-15-28-23)30-17-6-9-22(27)21(26)13-17/h4,6,8,10-14,17-19,21,27H,3,5,7,9,15-16,22H2,1-2H3,(H,38,39);4-5,7,9-13,16-18,20,26H,3,6,8,14-15,21H2,1-2H3,(H,37,38);5-8,13-16,19H,3-4,9-12H2,1-2H3,(H,29,30,31);2*6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,28,29,30)/b12-11+;11-10+;7-6+;2*8-7+/t;;19-;2*18-/m..110/s1
InChIKeyIOOOPPFELDKHGE-ZYPPRGFOSA-N
MW2615.14 g/mol
LogP29.27
Rot. Bonds48

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (PubChem CID 158760249) has the molecular formula C143H146Cl5F3N22O13 and a molecular weight of 2615.14 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
PubChem CID158760249
Molecular FormulaC143H146Cl5F3N22O13
Molecular Weight2615.14 g/mol
Exact Mass2610.98
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCCN1C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@@H]1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C.COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C
InChIInChI=1S/C34H34ClN5O3.C33H32ClN5O3.C26H28ClFN4O3.2C25H26ClFN4O2/c1-3-42-33-19-31-29(17-23(33)16-28(41)12-11-27-9-5-7-15-40(27)2)34(24(20-36)21-38-31)39-25-10-13-32(30(35)18-25)43-22-26-8-4-6-14-37-26;1-3-41-32-18-30-28(16-22(32)15-27(40)11-10-26-8-6-14-39(26)2)33(23(19-35)20-37-30)38-24-9-12-31(29(34)17-24)42-21-25-7-4-5-13-36-25;1-32-9-3-4-19(32)6-7-20(33)12-17-13-21-24(15-25(17)35-11-10-34-2)29-16-30-26(21)31-18-5-8-23(28)22(27)14-18;2*1-3-33-24-14-23-20(12-16(24)11-19(32)8-7-18-5-4-10-31(18)2)25(29-15-28-23)30-17-6-9-22(27)21(26)13-17/h4,6,8,10-14,17-19,21,27H,3,5,7,9,15-16,22H2,1-2H3,(H,38,39);4-5,7,9-13,16-18,20,26H,3,6,8,14-15,21H2,1-2H3,(H,37,38);5-8,13-16,19H,3-4,9-12H2,1-2H3,(H,29,30,31);2*6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,28,29,30)/b12-11+;11-10+;7-6+;2*8-7+/t;;19-;2*18-/m..110/s1
InChIKeyIOOOPPFELDKHGE-ZYPPRGFOSA-N
XLogP29.27
TPSA412.02 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002615.14
LogP ≤ 529.27
H-Bond Donors ≤ 55
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-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
CID 148777133
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
CID 152805247
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile
CID 161335811
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 71726650
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[3-[[(2S)-1-methylpyrrolidin-2-yl]-λ3-iodanylidene]prop-1-en-2-ylamino]quinoline-3-carbonitrile
CID 163621444
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 75304233
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
CID 134556449
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
CID 118927925
4-[3-chloro-4-[dideuterio(pyridin-2-yl)methoxy]anilino]-7-ethoxy-6-[(E)-4,5,5-trideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
CID 58385182
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
CID 58384900
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
CID 58385062

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (CID 158760249) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCCN1C.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@@H]1CCCN1C.CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C.COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1C.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?
The InChIKey is IOOOPPFELDKHGE-ZYPPRGFOSA-N. The full InChI is InChI=1S/C34H34ClN5O3.C33H32ClN5O3.C26H28ClFN4O3.2C25H26ClFN4O2/c1-3-42-33-19-31-29(17-23(33)16-28(41)12-11-27-9-5-7-15-40(27)2)34(24(20-36)21-38-31)39-25-10-13-32(30(35)18-25)43-22-26-8-4-6-14-37-26;1-3-41-32-18-30-28(16-22(32)15-27(40)11-10-26-8-6-14-39(26)2)33(23(19-35)20-37-30)38-24-9-12-31(29(34)17-24)42-21-25-7-4-5-13-36-25;1-32-9-3-4-19(32)6-7-20(33)12-17-13-21-24(15-25(17)35-11-10-34-2)29-16-30-26(21)31-18-5-8-23(28)22(27)14-18;2*1-3-33-24-14-23-20(12-16(24)11-19(32)8-7-18-5-4-10-31(18)2)25(29-15-28-23)30-17-6-9-22(27)21(26)13-17/h4,6,8,10-14,17-19,21,27H,3,5,7,9,15-16,22H2,1-2H3,(H,38,39);4-5,7,9-13,16-18,20,26H,3,6,8,14-15,21H2,1-2H3,(H,37,38);5-8,13-16,19H,3-4,9-12H2,1-2H3,(H,29,30,31);2*6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,28,29,30)/b12-11+;11-10+;7-6+;2*8-7+/t;;19-;2*18-/m..110/s1.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile has a molecular weight of 2615.14 g/mol, XLogP of 29.27, 48 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158760249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).