4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C165H151Cl4N29O15S2 — CID 176520746

IUPAC4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C(S)CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C=CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=CC(=O)N1C=CCCC1.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)CC(S)CN(C)C.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C31H32ClN5O3S.C29H25ClN4O3S.C29H25ClN4O3.C29H23ClN4O3.C22H22N6O.C17H13N5O.C8H11NO/c1-4-39-30-15-28-26(12-20(30)11-24(38)14-25(41)18-37(2)3)31(21(16-33)17-35-28)36-22-8-9-29(27(32)13-22)40-19-23-7-5-6-10-34-23;1-3-36-28-14-26-24(12-19(28)11-23(35)10-18(2)38)29(20(15-31)16-33-26)34-21-7-8-27(25(30)13-21)37-17-22-6-4-5-9-32-22;2*1-3-7-23(35)12-19-13-24-26(15-28(19)36-4-2)33-17-20(16-31)29(24)34-21-9-10-27(25(30)14-21)37-18-22-8-5-6-11-32-22;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-2-8(10)9-6-4-3-5-7-9/h5-10,12-13,15,17,25,41H,4,11,14,18-19H2,1-3H3,(H,35,36);4-9,12-14,16,38H,2-3,10-11,17H2,1H3,(H,33,34);3,5-11,13-15,17H,4,12,18H2,1-2H3,(H,33,34);5-11,13-15,17H,1,4,12,18H2,2H3,(H,33,34);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-10H,(H3,18,19,20,21,22);2,4,6H,1,3,5,7H2/b;;7-3+;;;;/t;;;;16-;;/m....1../s1
InChIKeyXMVHBERORARRFD-XGKNOXILSA-N
MW2986.16 g/mol
LogP34.45
Rot. Bonds52

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 176520746) has the molecular formula C165H151Cl4N29O15S2 and a molecular weight of 2986.16 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID176520746
Molecular FormulaC165H151Cl4N29O15S2
Molecular Weight2986.16 g/mol
Exact Mass2982.01
IUPAC Name4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C(S)CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C=CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=CC(=O)N1C=CCCC1.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)CC(S)CN(C)C.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C31H32ClN5O3S.C29H25ClN4O3S.C29H25ClN4O3.C29H23ClN4O3.C22H22N6O.C17H13N5O.C8H11NO/c1-4-39-30-15-28-26(12-20(30)11-24(38)14-25(41)18-37(2)3)31(21(16-33)17-35-28)36-22-8-9-29(27(32)13-22)40-19-23-7-5-6-10-34-23;1-3-36-28-14-26-24(12-19(28)11-23(35)10-18(2)38)29(20(15-31)16-33-26)34-21-7-8-27(25(30)13-21)37-17-22-6-4-5-9-32-22;2*1-3-7-23(35)12-19-13-24-26(15-28(19)36-4-2)33-17-20(16-31)29(24)34-21-9-10-27(25(30)14-21)37-18-22-8-5-6-11-32-22;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-2-8(10)9-6-4-3-5-7-9/h5-10,12-13,15,17,25,41H,4,11,14,18-19H2,1-3H3,(H,35,36);4-9,12-14,16,38H,2-3,10-11,17H2,1H3,(H,33,34);3,5-11,13-15,17H,4,12,18H2,1-2H3,(H,33,34);5-11,13-15,17H,1,4,12,18H2,2H3,(H,33,34);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-10H,(H3,18,19,20,21,22);2,4,6H,1,3,5,7H2/b;;7-3+;;;;/t;;;;16-;;/m....1../s1
InChIKeyXMVHBERORARRFD-XGKNOXILSA-N
XLogP34.45
TPSA592.66 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002986.16
LogP ≤ 534.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

(Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
CID 159257770
4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-6-[4-(dimethylamino)-2-oxobutyl]-7-ethoxyquinoline-3-carbonitrile;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[4-methyl-3-(4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 157205234
CID 157907293
CID 157907293
(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
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-[(2S)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-[(2R)-1-methylpyrrolidin-2-yl]-2-oxobut-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxo-4-[(2S)-pyrrolidin-2-yl]but-3-enyl]quinoline-3-carbonitrile;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
CID 159929261
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one
CID 162276549

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 176520746) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C(S)CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=C=CC(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.C=CC(=O)N1C=CCCC1.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)CC(S)CN(C)C.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XMVHBERORARRFD-XGKNOXILSA-N. The full InChI is InChI=1S/C31H32ClN5O3S.C29H25ClN4O3S.C29H25ClN4O3.C29H23ClN4O3.C22H22N6O.C17H13N5O.C8H11NO/c1-4-39-30-15-28-26(12-20(30)11-24(38)14-25(41)18-37(2)3)31(21(16-33)17-35-28)36-22-8-9-29(27(32)13-22)40-19-23-7-5-6-10-34-23;1-3-36-28-14-26-24(12-19(28)11-23(35)10-18(2)38)29(20(15-31)16-33-26)34-21-7-8-27(25(30)13-21)37-17-22-6-4-5-9-32-22;2*1-3-7-23(35)12-19-13-24-26(15-28(19)36-4-2)33-17-20(16-31)29(24)34-21-9-10-27(25(30)14-21)37-18-22-8-5-6-11-32-22;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-2-8(10)9-6-4-3-5-7-9/h5-10,12-13,15,17,25,41H,4,11,14,18-19H2,1-3H3,(H,35,36);4-9,12-14,16,38H,2-3,10-11,17H2,1H3,(H,33,34);3,5-11,13-15,17H,4,12,18H2,1-2H3,(H,33,34);5-11,13-15,17H,1,4,12,18H2,2H3,(H,33,34);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-10H,(H3,18,19,20,21,22);2,4,6H,1,3,5,7H2/b;;7-3+;;;;/t;;;;16-;;/m....1../s1.
What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2986.16 g/mol, XLogP of 34.45, 52 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[5-(dimethylamino)-2-oxo-4-sulfanylpentyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxopenta-3,4-dienyl)quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-(2-oxo-4-sulfanylpent-4-enyl)quinoline-3-carbonitrile;1-(3,4-dihydro-2H-pyridin-1-yl)prop-2-en-1-one;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176520746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).