(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

C34H43N11O4S — CID 58441262

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-[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 (PubChem CID 58441262) has the molecular formula C34H43N11O4S and a molecular weight of 701.86 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.

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
• PubChem CID: 58441262
• Molecular Formula: C34H43N11O4S
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.32
• 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
• SMILES: CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)CCOCCN=[N+]=[N-]
• InChI: InChI=1S/C34H43N11O4S/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/h2-6,22-23H,7-21,24H2,1H3,(H,37,40)/b4-3+
• InChIKey: DSZYSLRVDWTUMF-ONEGZZNKSA-N
• XLogP: 3.88
• TPSA: 168.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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?

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 (CID 58441262) 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.

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?

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 is CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)CCOCCN=[N+]=[N-].

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?

The InChIKey is DSZYSLRVDWTUMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H43N11O4S/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/h2-6,22-23H,7-21,24H2,1H3,(H,37,40)/b4-3+.

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-[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 has a molecular weight of 701.86 g/mol, XLogP of 3.88, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 58441262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).