(E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

C134H163N41O18S4 — CID 159357029

About (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

(E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 159357029) has the molecular formula C134H163N41O18S4 and a molecular weight of 2764.31 g/mol. Its IUPAC name is (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• PubChem CID: 159357029
• Molecular Formula: C134H163N41O18S4
• Molecular Weight: 2764.31 g/mol
• Exact Mass: 2762.20
• IUPAC Name: (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• SMILES: CC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1C(=O)CCCOCCOCCN=[N+]=[N-].CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)CCOCCN=[N+]=[N-].[N-]=[N+]=NC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.[N-]=[N+]=NCCOCCOC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C38H48N10O6S.C34H43N11O4S.C33H40N10O5S.C29H32N10O3S/c1-2-3-6-27(49)10-11-35(51)48-14-13-46(26-33(48)34(50)9-5-17-52-21-22-53-18-12-40-45-39)25-28-23-32-36(55-28)38(47-15-19-54-20-16-47)43-37(42-32)29-7-4-8-31-30(29)24-41-44-31;1-42(15-19-48-18-9-36-41-35)10-3-4-25(46)7-8-31(47)44-13-11-43(12-14-44)24-26-22-30-32(50-26)34(45-16-20-49-21-17-45)39-33(38-30)27-5-2-6-29-28(27)23-37-40-29;34-40-35-8-16-47-20-19-46-15-2-3-24(44)6-7-30(45)42-11-9-41(10-12-42)23-25-21-29-31(49-25)33(43-13-17-48-18-14-43)38-32(37-29)26-4-1-5-28-27(26)22-36-39-28;30-36-31-8-2-3-20(40)6-7-26(41)38-11-9-37(10-12-38)19-21-17-25-27(43-21)29(39-13-15-42-16-14-39)34-28(33-25)22-4-1-5-24-23(22)18-32-35-24/h3-4,6-8,23-24,33H,2,5,9-22,25-26H2,1H3,(H,41,44);2-6,22-23H,7-21,24H2,1H3,(H,37,40);1-5,21-22H,6-20,23H2,(H,36,39);1-5,17-18H,6-16,19H2,(H,32,35)/b6-3+;4-3+;2*3-2+
• InChIKey: LIBBLLSQGQCOCD-WQADROTHSA-N
• XLogP: 16.87
• TPSA: 691.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 47
• Rotatable Bonds: 62
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2764.31
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The IUPAC name of (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 159357029) is (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

What is the SMILES notation for (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The canonical SMILES for (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is CC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1C(=O)CCCOCCOCCN=[N+]=[N-].CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)CCOCCN=[N+]=[N-].[N-]=[N+]=NC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.[N-]=[N+]=NCCOCCOC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The InChIKey is LIBBLLSQGQCOCD-WQADROTHSA-N. The full InChI is InChI=1S/C38H48N10O6S.C34H43N11O4S.C33H40N10O5S.C29H32N10O3S/c1-2-3-6-27(49)10-11-35(51)48-14-13-46(26-33(48)34(50)9-5-17-52-21-22-53-18-12-40-45-39)25-28-23-32-36(55-28)38(47-15-19-54-20-16-47)43-37(42-32)29-7-4-8-31-30(29)24-41-44-31;1-42(15-19-48-18-9-36-41-35)10-3-4-25(46)7-8-31(47)44-13-11-43(12-14-44)24-26-22-30-32(50-26)34(45-16-20-49-21-17-45)39-33(38-30)27-5-2-6-29-28(27)23-37-40-29;34-40-35-8-16-47-20-19-46-15-2-3-24(44)6-7-30(45)42-11-9-41(10-12-42)23-25-21-29-31(49-25)33(43-13-17-48-18-14-43)38-32(37-29)26-4-1-5-28-27(26)22-36-39-28;30-36-31-8-2-3-20(40)6-7-26(41)38-11-9-37(10-12-38)19-21-17-25-27(43-21)29(39-13-15-42-16-14-39)34-28(33-25)22-4-1-5-24-23(22)18-32-35-24/h3-4,6-8,23-24,33H,2,5,9-22,25-26H2,1H3,(H,41,44);2-6,22-23H,7-21,24H2,1H3,(H,37,40);1-5,21-22H,6-20,23H2,(H,36,39);1-5,17-18H,6-16,19H2,(H,32,35)/b6-3+;4-3+;2*3-2+.

What are the key properties of (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

(E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 2764.31 g/mol, XLogP of 16.87, 62 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[4-[2-(2-azidoethoxy)ethoxy]butanoyl]-4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethoxy]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-[2-(2-azidoethoxy)ethyl-methylamino]-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-7-azido-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 159357029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).