tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide

C96H117N23O13S4 — CID 162059699

About tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide

tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide (PubChem CID 162059699) has the molecular formula C96H117N23O13S4 and a molecular weight of 1929.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide
• PubChem CID: 162059699
• Molecular Formula: C96H117N23O13S4
• Molecular Weight: 1929.41 g/mol
• Exact Mass: 1927.81
• IUPAC Name: tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide
• SMILES: C/C=C/C(=O)CCC(=O)NCCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C/C=C/C(=O)CCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H44N8O5S.C31H38N8O5S2.C30H35N7O3S/c1-35(2,3)48-34(46)40(4)12-6-7-24(44)10-11-30(45)42-15-13-41(14-16-42)23-25-21-29-31(49-25)33(43-17-19-47-20-18-43)38-32(37-29)26-8-5-9-28-27(26)22-36-39-28;1-2-4-22(40)7-8-28(41)32-9-18-46(42,43)39-12-10-37(11-13-39)21-23-19-27-29(45-23)31(38-14-16-44-17-15-38)35-30(34-27)24-5-3-6-26-25(24)20-33-36-26;1-2-5-21(38)6-3-9-27(39)36-12-10-35(11-13-36)20-22-18-26-28(41-22)30(37-14-16-40-17-15-37)33-29(32-26)23-7-4-8-25-24(23)19-31-34-25/h5-9,21-22H,10-20,23H2,1-4H3,(H,36,39);2-6,19-20H,7-18,21H2,1H3,(H,32,41)(H,33,36);2,4-5,7-8,18-19H,3,6,9-17,20H2,1H3,(H,31,34)/b7-6+;4-2+;5-2+
• InChIKey: YZQXJKVAAJFELP-PFIRLKJESA-N
• XLogP: 11.08
• TPSA: 398.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.41
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide?

The IUPAC name of tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide (CID 162059699) is tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide.

What is the SMILES notation for tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide?

The canonical SMILES for tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C/C=C/C(=O)CCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CN(C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide?

The InChIKey is YZQXJKVAAJFELP-PFIRLKJESA-N. The full InChI is InChI=1S/C35H44N8O5S.C31H38N8O5S2.C30H35N7O3S/c1-35(2,3)48-34(46)40(4)12-6-7-24(44)10-11-30(45)42-15-13-41(14-16-42)23-25-21-29-31(49-25)33(43-17-19-47-20-18-43)38-32(37-29)26-8-5-9-28-27(26)22-36-39-28;1-2-4-22(40)7-8-28(41)32-9-18-46(42,43)39-12-10-37(11-13-39)21-23-19-27-29(45-23)31(38-14-16-44-17-15-38)35-30(34-27)24-5-3-6-26-25(24)20-33-36-26;1-2-5-21(38)6-3-9-27(39)36-12-10-35(11-13-36)20-22-18-26-28(41-22)30(37-14-16-40-17-15-37)33-29(32-26)23-7-4-8-25-24(23)19-31-34-25/h5-9,21-22H,10-20,23H2,1-4H3,(H,36,39);2-6,19-20H,7-18,21H2,1H3,(H,32,41)(H,33,36);2,4-5,7-8,18-19H,3,6,9-17,20H2,1H3,(H,31,34)/b7-6+;4-2+;5-2+.

What are the key properties of tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide?

tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide has a molecular weight of 1929.41 g/mol, XLogP of 11.08, 31 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-7-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4,7-dioxohept-2-enyl]-N-methylcarbamate;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-6-ene-1,5-dione;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]-4-oxohept-5-enamide is sourced from PubChem (CID 162059699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).