2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

C232H307Cl2FN66O32S6 — CID 165098897

IUPAC2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
SMILESCc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NC(=O)NCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H52ClN11O5S.C39H52FN11O5S.2C39H51N11O6S.C39H53N11O5S.C37H48ClN11O5S/c2*1-50-31(15-23-5-6-23)26(16-46-50)36-29(40)17-45-39(49-36)47-25-9-7-24(8-10-25)43-20-35(54)42-14-4-2-3-13-41-19-34(53)44-18-32-27-21-51(38(56)28(27)22-57-32)30-11-12-33(52)48-37(30)55;2*1-22-17-44-39(48-34(22)28-19-45-49(2)30(28)15-23-5-6-23)46-25-9-7-24(8-10-25)42-21-33(53)41-14-4-3-13-40-20-32(52)43-18-26-16-27-35(57-26)38(56)50(37(27)55)29-11-12-31(51)47-36(29)54;1-23-17-44-39(48-35(23)29-19-45-49(2)31(29)15-24-5-6-24)46-27-9-7-26(8-10-27)42-21-34(53)41-14-4-3-13-40-20-33(52)43-18-28-16-25-22-50(38(55)36(25)56-28)30-11-12-32(51)47-37(30)54;1-48-29(14-21-4-5-21)24(15-43-48)33-27(38)16-42-36(47-33)44-22-6-8-23(9-7-22)45-37(54)40-13-3-2-12-39-18-32(51)41-17-30-25-19-49(35(53)26(25)20-55-30)28-10-11-31(50)46-34(28)52/h2*16-17,22-25,30,41,43H,2-15,18-21H2,1H3,(H,42,54)(H,44,53)(H,45,47,49)(H,48,52,55);2*16-17,19,23-25,29,40,42H,3-15,18,20-21H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);16-17,19,24,26-27,30,40,42H,3-15,18,20-22H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);15-16,20-23,28,39H,2-14,17-19H2,1H3,(H,41,51)(H2,40,45,54)(H,42,44,47)(H,46,50,52)
InChIKeyXZJJMXJMDNPILY-UHFFFAOYSA-N
MW4814.74 g/mol
LogP13.63
Rot. Bonds108

About 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide

2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 165098897) has the molecular formula C232H307Cl2FN66O32S6 and a molecular weight of 4814.74 g/mol. Its IUPAC name is 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
PubChem CID165098897
Molecular FormulaC232H307Cl2FN66O32S6
Molecular Weight4814.74 g/mol
Exact Mass4810.21
IUPAC Name2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide
SMILESCc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NC(=O)NCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H52ClN11O5S.C39H52FN11O5S.2C39H51N11O6S.C39H53N11O5S.C37H48ClN11O5S/c2*1-50-31(15-23-5-6-23)26(16-46-50)36-29(40)17-45-39(49-36)47-25-9-7-24(8-10-25)43-20-35(54)42-14-4-2-3-13-41-19-34(53)44-18-32-27-21-51(38(56)28(27)22-57-32)30-11-12-33(52)48-37(30)55;2*1-22-17-44-39(48-34(22)28-19-45-49(2)30(28)15-23-5-6-23)46-25-9-7-24(8-10-25)42-21-33(53)41-14-4-3-13-40-20-32(52)43-18-26-16-27-35(57-26)38(56)50(37(27)55)29-11-12-31(51)47-36(29)54;1-23-17-44-39(48-35(23)29-19-45-49(2)31(29)15-24-5-6-24)46-27-9-7-26(8-10-27)42-21-34(53)41-14-4-3-13-40-20-33(52)43-18-28-16-25-22-50(38(55)36(25)56-28)30-11-12-32(51)47-37(30)54;1-48-29(14-21-4-5-21)24(15-43-48)33-27(38)16-42-36(47-33)44-22-6-8-23(9-7-22)45-37(54)40-13-3-2-12-39-18-32(51)41-17-30-25-19-49(35(53)26(25)20-55-30)28-10-11-31(50)46-34(28)52/h2*16-17,22-25,30,41,43H,2-15,18-21H2,1H3,(H,42,54)(H,44,53)(H,45,47,49)(H,48,52,55);2*16-17,19,23-25,29,40,42H,3-15,18,20-21H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);16-17,19,24,26-27,30,40,42H,3-15,18,20-22H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);15-16,20-23,28,39H,2-14,17-19H2,1H3,(H,41,51)(H2,40,45,54)(H,42,44,47)(H,46,50,52)
InChIKeyXZJJMXJMDNPILY-UHFFFAOYSA-N
XLogP13.63
TPSA1260.36 Ų
H-Bond Donors36
H-Bond Acceptors79
Rotatable Bonds108
Heavy Atoms339
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004814.74
LogP ≤ 513.63
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1079

Analyze 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 165098897) is 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cc1cnc(NC2CCC(NCC(=O)NCCCCNCC(=O)NCc3cc4c(s3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1-c1cnn(C)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NC(=O)NCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2Cl)c1CC1CC1.Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNCC(=O)NCc4scc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?
The InChIKey is XZJJMXJMDNPILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN11O5S.C39H52FN11O5S.2C39H51N11O6S.C39H53N11O5S.C37H48ClN11O5S/c2*1-50-31(15-23-5-6-23)26(16-46-50)36-29(40)17-45-39(49-36)47-25-9-7-24(8-10-25)43-20-35(54)42-14-4-2-3-13-41-19-34(53)44-18-32-27-21-51(38(56)28(27)22-57-32)30-11-12-33(52)48-37(30)55;2*1-22-17-44-39(48-34(22)28-19-45-49(2)30(28)15-23-5-6-23)46-25-9-7-24(8-10-25)42-21-33(53)41-14-4-3-13-40-20-32(52)43-18-26-16-27-35(57-26)38(56)50(37(27)55)29-11-12-31(51)47-36(29)54;1-23-17-44-39(48-35(23)29-19-45-49(2)31(29)15-24-5-6-24)46-27-9-7-26(8-10-27)42-21-34(53)41-14-4-3-13-40-20-33(52)43-18-28-16-25-22-50(38(55)36(25)56-28)30-11-12-32(51)47-37(30)54;1-48-29(14-21-4-5-21)24(15-43-48)33-27(38)16-42-36(47-33)44-22-6-8-23(9-7-22)45-37(54)40-13-3-2-12-39-18-32(51)41-17-30-25-19-49(35(53)26(25)20-55-30)28-10-11-31(50)46-34(28)52/h2*16-17,22-25,30,41,43H,2-15,18-21H2,1H3,(H,42,54)(H,44,53)(H,45,47,49)(H,48,52,55);2*16-17,19,23-25,29,40,42H,3-15,18,20-21H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);16-17,19,24,26-27,30,40,42H,3-15,18,20-22H2,1-2H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54);15-16,20-23,28,39H,2-14,17-19H2,1H3,(H,41,51)(H2,40,45,54)(H,42,44,47)(H,46,50,52).
What are the key properties of 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide?
2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 4814.74 g/mol, XLogP of 13.63, 108 rotatable bonds, 36 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[4-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamoylamino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;2-[5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide;bis(2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide);2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 165098897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).