6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C159H195Cl6F2N43O29S6 — CID 157319251

IUPAC6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCN)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1
InChIInChI=1S/C49H74ClN11O16S2.C32H41ClN10O3S2.C22H27ClN8OS.C22H24ClN7O3S.C17H16ClFN4O2.C17H13ClFN3O4/c1-35-6-5-7-37(50)45(35)58-47(64)40-33-53-49(79-40)57-41-32-42(55-36(2)54-41)61-16-14-60(15-17-61)13-11-51-44(63)10-18-66-20-22-68-70-24-26-72-74-28-30-76-77-31-29-75-73-27-25-71-69-23-21-67-19-12-52-43(62)9-4-3-8-39-46-38(34-78-39)56-48(65)59-46;1-19-6-5-7-21(33)28(19)40-30(45)24-17-35-32(48-24)39-25-16-26(37-20(2)36-25)43-14-12-42(13-15-43)11-10-34-27(44)9-4-3-8-23-29-22(18-47-23)38-31(46)41-29;1-14-4-3-5-16(23)20(14)29-21(32)17-13-25-22(33-17)28-18-12-19(27-15(2)26-18)31-10-8-30(7-6-24)9-11-31;1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32;1-24-15-8-14-11(7-16(15)25-5-4-20)17(22-9-21-14)23-10-2-3-13(19)12(18)6-10;1-25-14-6-13-10(5-15(14)26-7-16(23)24)17(21-8-20-13)22-9-2-3-12(19)11(18)4-9/h5-7,32-33,38-39,46H,3-4,8-31,34H2,1-2H3,(H,51,63)(H,52,62)(H,58,64)(H2,56,59,65)(H,53,54,55,57);5-7,16-17,22-23,29H,3-4,8-15,18H2,1-2H3,(H,34,44)(H,40,45)(H2,38,41,46)(H,35,36,37,39);3-5,12-13H,6-11,24H2,1-2H3,(H,29,32)(H,25,26,27,28);3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27);2-3,6-9H,4-5,20H2,1H3,(H,21,22,23);2-6,8H,7H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyBDYXKEDJISTNTI-UHFFFAOYSA-N
MW3615.70 g/mol
LogP21.44
Rot. Bonds81

About 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 157319251) has the molecular formula C159H195Cl6F2N43O29S6 and a molecular weight of 3615.70 g/mol. Its IUPAC name is 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID157319251
Molecular FormulaC159H195Cl6F2N43O29S6
Molecular Weight3615.70 g/mol
Exact Mass3610.15
IUPAC Name6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCN)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1
InChIInChI=1S/C49H74ClN11O16S2.C32H41ClN10O3S2.C22H27ClN8OS.C22H24ClN7O3S.C17H16ClFN4O2.C17H13ClFN3O4/c1-35-6-5-7-37(50)45(35)58-47(64)40-33-53-49(79-40)57-41-32-42(55-36(2)54-41)61-16-14-60(15-17-61)13-11-51-44(63)10-18-66-20-22-68-70-24-26-72-74-28-30-76-77-31-29-75-73-27-25-71-69-23-21-67-19-12-52-43(62)9-4-3-8-39-46-38(34-78-39)56-48(65)59-46;1-19-6-5-7-21(33)28(19)40-30(45)24-17-35-32(48-24)39-25-16-26(37-20(2)36-25)43-14-12-42(13-15-43)11-10-34-27(44)9-4-3-8-23-29-22(18-47-23)38-31(46)41-29;1-14-4-3-5-16(23)20(14)29-21(32)17-13-25-22(33-17)28-18-12-19(27-15(2)26-18)31-10-8-30(7-6-24)9-11-31;1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32;1-24-15-8-14-11(7-16(15)25-5-4-20)17(22-9-21-14)23-10-2-3-13(19)12(18)6-10;1-25-14-6-13-10(5-15(14)26-7-16(23)24)17(21-8-20-13)22-9-2-3-12(19)11(18)4-9/h5-7,32-33,38-39,46H,3-4,8-31,34H2,1-2H3,(H,51,63)(H,52,62)(H,58,64)(H2,56,59,65)(H,53,54,55,57);5-7,16-17,22-23,29H,3-4,8-15,18H2,1-2H3,(H,34,44)(H,40,45)(H2,38,41,46)(H,35,36,37,39);3-5,12-13H,6-11,24H2,1-2H3,(H,29,32)(H,25,26,27,28);3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27);2-3,6-9H,4-5,20H2,1H3,(H,21,22,23);2-6,8H,7H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyBDYXKEDJISTNTI-UHFFFAOYSA-N
XLogP21.44
TPSA864.62 Ų
H-Bond Donors21
H-Bond Acceptors65
Rotatable Bonds81
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003615.70
LogP ≤ 521.44
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-(2-aminoethoxy)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;N-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyacetic acid;N-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 158210492
1-(3-Chlorophenyl)-3-[5-[2-[(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea;1-(3,5-difluorophenyl)-3-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]urea;1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea;ethyl 7-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinoline-3-carboxylate;1-(3-fluorophenyl)-3-[5-[2-[(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea;1-[4-[2-[(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]phenyl]-3-phenylurea
CID 162185995

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 157319251) is 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCN)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)n1.
What is the InChIKey of 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is BDYXKEDJISTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74ClN11O16S2.C32H41ClN10O3S2.C22H27ClN8OS.C22H24ClN7O3S.C17H16ClFN4O2.C17H13ClFN3O4/c1-35-6-5-7-37(50)45(35)58-47(64)40-33-53-49(79-40)57-41-32-42(55-36(2)54-41)61-16-14-60(15-17-61)13-11-51-44(63)10-18-66-20-22-68-70-24-26-72-74-28-30-76-77-31-29-75-73-27-25-71-69-23-21-67-19-12-52-43(62)9-4-3-8-39-46-38(34-78-39)56-48(65)59-46;1-19-6-5-7-21(33)28(19)40-30(45)24-17-35-32(48-24)39-25-16-26(37-20(2)36-25)43-14-12-42(13-15-43)11-10-34-27(44)9-4-3-8-23-29-22(18-47-23)38-31(46)41-29;1-14-4-3-5-16(23)20(14)29-21(32)17-13-25-22(33-17)28-18-12-19(27-15(2)26-18)31-10-8-30(7-6-24)9-11-31;1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32;1-24-15-8-14-11(7-16(15)25-5-4-20)17(22-9-21-14)23-10-2-3-13(19)12(18)6-10;1-25-14-6-13-10(5-15(14)26-7-16(23)24)17(21-8-20-13)22-9-2-3-12(19)11(18)4-9/h5-7,32-33,38-39,46H,3-4,8-31,34H2,1-2H3,(H,51,63)(H,52,62)(H,58,64)(H2,56,59,65)(H,53,54,55,57);5-7,16-17,22-23,29H,3-4,8-15,18H2,1-2H3,(H,34,44)(H,40,45)(H2,38,41,46)(H,35,36,37,39);3-5,12-13H,6-11,24H2,1-2H3,(H,29,32)(H,25,26,27,28);3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27);2-3,6-9H,4-5,20H2,1H3,(H,21,22,23);2-6,8H,7H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 3615.70 g/mol, XLogP of 21.44, 81 rotatable bonds, 21 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine;2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetic acid;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[3-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157319251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).