N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
C62H74N16O8S2 — CID 158685621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
SMILESC/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C31H38N8O4S.C31H36N8O4S/c2*1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b;4-2+
InChIKeyIFRSAYVYXIWTIZ-QGLCECKVSA-N
MW1235.51 g/mol
LogP5.74
Rot. Bonds21
About N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (PubChem CID 158685621) has the molecular formula C62H74N16O8S2 and a molecular weight of 1235.51 g/mol. Its IUPAC name is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.
Molecular Properties
| Compound Name | N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide |
|---|---|
| PubChem CID | 158685621 |
| Molecular Formula | C62H74N16O8S2 |
| Molecular Weight | 1235.51 g/mol |
| Exact Mass | 1234.53 |
| IUPAC Name | N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide |
| SMILES | C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 |
| InChI | InChI=1S/C31H38N8O4S.C31H36N8O4S/c2*1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b;4-2+ |
| InChIKey | IFRSAYVYXIWTIZ-QGLCECKVSA-N |
| XLogP | 5.74 |
| TPSA | 273.30 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1235.51 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?
The IUPAC name of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (CID 158685621) is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.
What is the SMILES notation for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?
The canonical SMILES for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?
The InChIKey is IFRSAYVYXIWTIZ-QGLCECKVSA-N. The full InChI is InChI=1S/C31H38N8O4S.C31H36N8O4S/c2*1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b;4-2+.
What are the key properties of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?
N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide has a molecular weight of 1235.51 g/mol, XLogP of 5.74, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is sourced from PubChem (CID 158685621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158685621 — identifiers, structure, computed properties (public domain)
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