(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

C63H75N21O7S2 — CID 123859749

About (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)-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 123859749) has the molecular formula C63H75N21O7S2 and a molecular weight of 1302.57 g/mol. Its IUPAC name is (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)-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: 123859749
• Molecular Formula: C63H75N21O7S2
• Molecular Weight: 1302.57 g/mol
• Exact Mass: 1301.56
• IUPAC Name: (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: 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
• InChI: InChI=1S/C34H43N11O4S.C29H32N10O3S/c1-42(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;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/h2-6,22-23H,7-21,24H2,1H3,(H,37,40);1-5,17-18H,6-16,19H2,(H,32,35)/b4-3+;3-2+
• InChIKey: SYUGIBLVDXOCPC-VWJMYZPHSA-N
• XLogP: 7.81
• TPSA: 325.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.57
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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)-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)-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 123859749) is (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)-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)-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 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.

What is the InChIKey of (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 SYUGIBLVDXOCPC-VWJMYZPHSA-N. The full InChI is InChI=1S/C34H43N11O4S.C29H32N10O3S/c1-42(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;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/h2-6,22-23H,7-21,24H2,1H3,(H,37,40);1-5,17-18H,6-16,19H2,(H,32,35)/b4-3+;3-2+.

What are the key properties of (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)-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 1302.57 g/mol, XLogP of 7.81, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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 123859749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).