4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

C201H265Cl3F2N46O28S3 — CID 165085141

IUPAC4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C43H55ClN8O8.C43H55FN8O8.C39H53ClN10O4S.C39H53FN10O4S.C37H49ClN10O4S/c2*1-51-36(24-27-7-8-27)32(26-47-51)40-33(44)13-15-37(49-40)48-29-11-9-28(10-12-29)46-25-30(53)4-3-18-58-20-22-60-23-21-59-19-17-45-34-6-2-5-31-39(34)43(57)52(42(31)56)35-14-16-38(54)50-41(35)55;1-49-32(17-24-7-8-24)29(20-45-49)35-30(40)21-44-39(48-35)46-27-11-9-26(10-12-27)42-16-6-4-2-3-5-15-41-22-34(52)43-19-28-18-25-23-50(38(54)36(25)55-28)31-13-14-33(51)47-37(31)53;1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52;1-47-30(15-22-5-6-22)27(18-43-47)33-28(38)19-42-37(46-33)44-25-9-7-24(8-10-25)40-14-4-2-3-13-39-20-32(50)41-17-26-16-23-21-48(36(52)34(23)53-26)29-11-12-31(49)45-35(29)51/h2*2,5-6,13,15,26-29,35,45-46H,3-4,7-12,14,16-25H2,1H3,(H,48,49)(H,50,54,55);18,20-21,24,26-27,31,41-42H,2-17,19,22-23H2,1H3,(H,43,52)(H,44,46,48)(H,47,51,53);19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52);16,18-19,22,24-25,29,39-40H,2-15,17,20-21H2,1H3,(H,41,50)(H,42,44,46)(H,45,49,51)
InChIKeyVTWJLMYSIVHBHB-UHFFFAOYSA-N
MW4014.18 g/mol
LogP21.23
Rot. Bonds100

About 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (PubChem CID 165085141) has the molecular formula C201H265Cl3F2N46O28S3 and a molecular weight of 4014.18 g/mol. Its IUPAC name is 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
PubChem CID165085141
Molecular FormulaC201H265Cl3F2N46O28S3
Molecular Weight4014.18 g/mol
Exact Mass4009.89
IUPAC Name4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
InChIInChI=1S/C43H55ClN8O8.C43H55FN8O8.C39H53ClN10O4S.C39H53FN10O4S.C37H49ClN10O4S/c2*1-51-36(24-27-7-8-27)32(26-47-51)40-33(44)13-15-37(49-40)48-29-11-9-28(10-12-29)46-25-30(53)4-3-18-58-20-22-60-23-21-59-19-17-45-34-6-2-5-31-39(34)43(57)52(42(31)56)35-14-16-38(54)50-41(35)55;1-49-32(17-24-7-8-24)29(20-45-49)35-30(40)21-44-39(48-35)46-27-11-9-26(10-12-27)42-16-6-4-2-3-5-15-41-22-34(52)43-19-28-18-25-23-50(38(54)36(25)55-28)31-13-14-33(51)47-37(31)53;1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52;1-47-30(15-22-5-6-22)27(18-43-47)33-28(38)19-42-37(46-33)44-25-9-7-24(8-10-25)40-14-4-2-3-13-39-20-32(50)41-17-26-16-23-21-48(36(52)34(23)53-26)29-11-12-31(49)45-35(29)51/h2*2,5-6,13,15,26-29,35,45-46H,3-4,7-12,14,16-25H2,1H3,(H,48,49)(H,50,54,55);18,20-21,24,26-27,31,41-42H,2-17,19,22-23H2,1H3,(H,43,52)(H,44,46,48)(H,47,51,53);19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52);16,18-19,22,24-25,29,39-40H,2-15,17,20-21H2,1H3,(H,41,50)(H,42,44,46)(H,45,49,51)
InChIKeyVTWJLMYSIVHBHB-UHFFFAOYSA-N
XLogP21.23
TPSA916.03 Ų
H-Bond Donors23
H-Bond Acceptors63
Rotatable Bonds100
Heavy Atoms283
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004014.18
LogP ≤ 521.23
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The IUPAC name of 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (CID 165085141) is 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is Cn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)CCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ccc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.
What is the InChIKey of 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The InChIKey is VTWJLMYSIVHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClN8O8.C43H55FN8O8.C39H53ClN10O4S.C39H53FN10O4S.C37H49ClN10O4S/c2*1-51-36(24-27-7-8-27)32(26-47-51)40-33(44)13-15-37(49-40)48-29-11-9-28(10-12-29)46-25-30(53)4-3-18-58-20-22-60-23-21-59-19-17-45-34-6-2-5-31-39(34)43(57)52(42(31)56)35-14-16-38(54)50-41(35)55;1-49-32(17-24-7-8-24)29(20-45-49)35-30(40)21-44-39(48-35)46-27-11-9-26(10-12-27)42-16-6-4-2-3-5-15-41-22-34(52)43-19-28-18-25-23-50(38(54)36(25)55-28)31-13-14-33(51)47-37(31)53;1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52;1-47-30(15-22-5-6-22)27(18-43-47)33-28(38)19-42-37(46-33)44-25-9-7-24(8-10-25)40-14-4-2-3-13-39-20-32(50)41-17-26-16-23-21-48(36(52)34(23)53-26)29-11-12-31(49)45-35(29)51/h2*2,5-6,13,15,26-29,35,45-46H,3-4,7-12,14,16-25H2,1H3,(H,48,49)(H,50,54,55);18,20-21,24,26-27,31,41-42H,2-17,19,22-23H2,1H3,(H,43,52)(H,44,46,48)(H,47,51,53);19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52);16,18-19,22,24-25,29,39-40H,2-15,17,20-21H2,1H3,(H,41,50)(H,42,44,46)(H,45,49,51).
What are the key properties of 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea has a molecular weight of 4014.18 g/mol, XLogP of 21.23, 100 rotatable bonds, 23 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[5-[[4-[[5-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;2-[5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide;4-[2-[2-[2-[5-[[4-[[6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoro-2-pyridinyl]amino]cyclohexyl]amino]-4-oxopentoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 165085141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).