tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

C105H133N21O14S3 — CID 157147247

About tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 157147247) has the molecular formula C105H133N21O14S3 and a molecular weight of 2009.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• PubChem CID: 157147247
• Molecular Formula: C105H133N21O14S3
• Molecular Weight: 2009.55 g/mol
• Exact Mass: 2007.95
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• SMILES: C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.CC(C)(C)/C=C\C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(C)(C)C#CCC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C39H50N8O5S.C38H50N8O5S.C28H33N5O4S/c1-38(2,3)14-8-9-26(48)12-13-31(42-37(50)52-39(4,5)6)36(49)47-17-15-45(16-18-47)25-27-23-32-33(53-27)35(46-19-21-51-22-20-46)43-34(41-32)28-10-7-11-30-29(28)24-40-44-30;1-37(2,3)13-12-25(47)10-11-30(41-36(49)51-38(4,5)6)35(48)46-16-14-44(15-17-46)24-26-22-31-32(52-26)34(45-18-20-50-21-19-45)42-33(40-31)27-8-7-9-29-28(27)23-39-43-29;1-2-4-21(34)7-8-25(36)32-11-9-31(10-12-32)19-23-18-24-26(38-23)28(33-13-15-37-16-14-33)30-27(29-24)20-5-3-6-22(35)17-20/h7,10-11,23-24,31H,9,12-13,15-22,25H2,1-6H3,(H,40,44)(H,42,50);7-9,12-13,22-23,30H,10-11,14-21,24H2,1-6H3,(H,39,43)(H,41,49);2-6,17-18,35H,7-16,19H2,1H3/b;13-12-;4-2+/t31-;30-;/m00./s1
• InChIKey: AKVQNNFPSOPMLW-HNSMFEKBSA-N
• XLogP: 14.43
• TPSA: 390.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.55
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 157147247) is tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-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 tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.CC(C)(C)/C=C\C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(C)(C)C#CCC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The InChIKey is AKVQNNFPSOPMLW-HNSMFEKBSA-N. The full InChI is InChI=1S/C39H50N8O5S.C38H50N8O5S.C28H33N5O4S/c1-38(2,3)14-8-9-26(48)12-13-31(42-37(50)52-39(4,5)6)36(49)47-17-15-45(16-18-47)25-27-23-32-33(53-27)35(46-19-21-51-22-20-46)43-34(41-32)28-10-7-11-30-29(28)24-40-44-30;1-37(2,3)13-12-25(47)10-11-30(41-36(49)51-38(4,5)6)35(48)46-16-14-44(15-17-46)24-26-22-31-32(52-26)34(45-18-20-50-21-19-45)42-33(40-31)27-8-7-9-29-28(27)23-39-43-29;1-2-4-21(34)7-8-25(36)32-11-9-31(10-12-32)19-23-18-24-26(38-23)28(33-13-15-37-16-14-33)30-27(29-24)20-5-3-6-22(35)17-20/h7,10-11,23-24,31H,9,12-13,15-22,25H2,1-6H3,(H,40,44)(H,42,50);7-9,12-13,22-23,30H,10-11,14-21,24H2,1-6H3,(H,39,43)(H,41,49);2-6,17-18,35H,7-16,19H2,1H3/b;13-12-;4-2+/t31-;30-;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-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 2009.55 g/mol, XLogP of 14.43, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-9,9-dimethyl-1,5-dioxodec-7-yn-2-yl]carbamate;tert-butyl N-[(Z,2S)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamate;(E)-1-[4-[[2-(3-hydroxyphenyl)-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 157147247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).