N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

C137H137Cl4F5N26O15S — CID 158657061

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCCC1.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[C-]#[N+]c1cnc2cc(OCC)c(CC(=O)/C=C/CN(C)C)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C31H30ClN5O3.C29H26ClFN4O4S.C27H28F3N7O3.C25H26ClFN4O2.C25H27ClN6O3/c1-5-39-30-18-27-25(16-21(30)15-24(38)10-8-14-37(3)4)31(28(33-2)19-35-27)36-22-11-12-29(26(32)17-22)40-20-23-9-6-7-13-34-23;1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38;1-33-24-15-23-20(25(29-16-28-23)30-18-7-8-22(27)21(26)14-18)13-17(24)12-19(32)6-5-11-31-9-3-2-4-10-31;1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h6-13,16-19H,5,14-15,20H2,1,3-4H3,(H,35,36);2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);5-8,13-16H,2-4,9-12H2,1H3,(H,28,29,30);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)/b10-8+;;;6-5+;
InChIKeyICGSUAHJWNEJBD-ZVSYEXAUSA-N
MW2656.64 g/mol
LogP27.59
Rot. Bonds47

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 158657061) has the molecular formula C137H137Cl4F5N26O15S and a molecular weight of 2656.64 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
PubChem CID158657061
Molecular FormulaC137H137Cl4F5N26O15S
Molecular Weight2656.64 g/mol
Exact Mass2652.92
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCCC1.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[C-]#[N+]c1cnc2cc(OCC)c(CC(=O)/C=C/CN(C)C)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C31H30ClN5O3.C29H26ClFN4O4S.C27H28F3N7O3.C25H26ClFN4O2.C25H27ClN6O3/c1-5-39-30-18-27-25(16-21(30)15-24(38)10-8-14-37(3)4)31(28(33-2)19-35-27)36-22-11-12-29(26(32)17-22)40-20-23-9-6-7-13-34-23;1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38;1-33-24-15-23-20(25(29-16-28-23)30-18-7-8-22(27)21(26)14-18)13-17(24)12-19(32)6-5-11-31-9-3-2-4-10-31;1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h6-13,16-19H,5,14-15,20H2,1,3-4H3,(H,35,36);2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);5-8,13-16H,2-4,9-12H2,1H3,(H,28,29,30);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)/b10-8+;;;6-5+;
InChIKeyICGSUAHJWNEJBD-ZVSYEXAUSA-N
XLogP27.59
TPSA458.21 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.64
LogP ≤ 527.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one with MolForge

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Related Compounds

(e)-N-((5-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)furan-2-yl)methyl)-N-(2-(methylsulfonyl)ethyl)-3-(pyridin-3-yl)acrylamide
CID 168432088
4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 91022512
4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 91227223
Acetamide, N-[[5-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-furanyl]methyl]-2,2,2-trifluoro-N-[2-(methylsulfonyl)ethyl]-
CID 117654963
7-[3-[4-[[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-2-yl]methyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 146201868
tert-butyl N-[1,5-bis[[2-[[1-[[1-[[2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 155034021
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 157867574
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[2-(diethylamino)ethyl]-4-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide
CID 159850569
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine;5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
CID 159934529
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 161880520
2-amino-N,N'-bis[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]pentanediamide
CID 165003433
tert-butyl N-[1,4-bis[[4-benzyl-11-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-7-(2-methylpropyl)-2,5,8,11-tetraoxoundecyl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 165067288

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (CID 158657061) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCCC1.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[C-]#[N+]c1cnc2cc(OCC)c(CC(=O)/C=C/CN(C)C)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
The InChIKey is ICGSUAHJWNEJBD-ZVSYEXAUSA-N. The full InChI is InChI=1S/C31H30ClN5O3.C29H26ClFN4O4S.C27H28F3N7O3.C25H26ClFN4O2.C25H27ClN6O3/c1-5-39-30-18-27-25(16-21(30)15-24(38)10-8-14-37(3)4)31(28(33-2)19-35-27)36-22-11-12-29(26(32)17-22)40-20-23-9-6-7-13-34-23;1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38;1-33-24-15-23-20(25(29-16-28-23)30-18-7-8-22(27)21(26)14-18)13-17(24)12-19(32)6-5-11-31-9-3-2-4-10-31;1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h6-13,16-19H,5,14-15,20H2,1,3-4H3,(H,35,36);2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35);5-8,13-16H,2-4,9-12H2,1H3,(H,28,29,30);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)/b10-8+;;;6-5+;.
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 2656.64 g/mol, XLogP of 27.59, 47 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-3-isocyanoquinolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 158657061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).