6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one
C50H51N17O4S2 — CID 154966515
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one
SMILESCC1CN(c2cc3nc(-c4c(N[C@H](COCCN5CCN(c6cc7nc(-c8c(N[C@@H](C)c9ncccn9)c9sccc9[nH]c8=O)[nH]c7cn6)CC5)c5ncccn5)c5sccc5[nH]c4=O)[nH]c3cn2)CC(C)O1
InChIInChI=1S/C50H51N17O4S2/c1-27-24-67(25-28(2)71-27)38-21-33-35(23-56-38)62-48(60-33)40-42(44-31(7-19-73-44)64-50(40)69)58-36(46-53-10-5-11-54-46)26-70-17-16-65-12-14-66(15-13-65)37-20-32-34(22-55-37)61-47(59-32)39-41(43-30(6-18-72-43)63-49(39)68)57-29(3)45-51-8-4-9-52-45/h4-11,18-23,27-29,36H,12-17,24-26H2,1-3H3,(H,59,61)(H,60,62)(H2,57,63,68)(H2,58,64,69)/t27?,28?,29-,36+/m0/s1
InChIKeyMJAACWCGDLIECF-DGXHJAMASA-N
MW1018.21 g/mol
LogP6.73
Rot. Bonds15
About 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one
6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 154966515) has the molecular formula C50H51N17O4S2 and a molecular weight of 1018.21 g/mol. Its IUPAC name is 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one.
Molecular Properties
| Compound Name | 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one |
|---|---|
| PubChem CID | 154966515 |
| Molecular Formula | C50H51N17O4S2 |
| Molecular Weight | 1018.21 g/mol |
| Exact Mass | 1017.38 |
| IUPAC Name | 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one |
| SMILES | CC1CN(c2cc3nc(-c4c(N[C@H](COCCN5CCN(c6cc7nc(-c8c(N[C@@H](C)c9ncccn9)c9sccc9[nH]c8=O)[nH]c7cn6)CC5)c5ncccn5)c5sccc5[nH]c4=O)[nH]c3cn2)CC(C)O1 |
| InChI | InChI=1S/C50H51N17O4S2/c1-27-24-67(25-28(2)71-27)38-21-33-35(23-56-38)62-48(60-33)40-42(44-31(7-19-73-44)64-50(40)69)58-36(46-53-10-5-11-54-46)26-70-17-16-65-12-14-66(15-13-65)37-20-32-34(22-55-37)61-47(59-32)39-41(43-30(6-18-72-43)63-49(39)68)57-29(3)45-51-8-4-9-52-45/h4-11,18-23,27-29,36H,12-17,24-26H2,1-3H3,(H,59,61)(H,60,62)(H2,57,63,68)(H2,58,64,69)/t27?,28?,29-,36+/m0/s1 |
| InChIKey | MJAACWCGDLIECF-DGXHJAMASA-N |
| XLogP | 6.73 |
| TPSA | 252.66 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1018.21 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one (CID 154966515) is 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one is CC1CN(c2cc3nc(-c4c(N[C@H](COCCN5CCN(c6cc7nc(-c8c(N[C@@H](C)c9ncccn9)c9sccc9[nH]c8=O)[nH]c7cn6)CC5)c5ncccn5)c5sccc5[nH]c4=O)[nH]c3cn2)CC(C)O1.
What is the InChIKey of 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is MJAACWCGDLIECF-DGXHJAMASA-N. The full InChI is InChI=1S/C50H51N17O4S2/c1-27-24-67(25-28(2)71-27)38-21-33-35(23-56-38)62-48(60-33)40-42(44-31(7-19-73-44)64-50(40)69)58-36(46-53-10-5-11-54-46)26-70-17-16-65-12-14-66(15-13-65)37-20-32-34(22-55-37)61-47(59-32)39-41(43-30(6-18-72-43)63-49(39)68)57-29(3)45-51-8-4-9-52-45/h4-11,18-23,27-29,36H,12-17,24-26H2,1-3H3,(H,59,61)(H,60,62)(H2,57,63,68)(H2,58,64,69)/t27?,28?,29-,36+/m0/s1.
What are the key properties of 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one?
6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 1018.21 g/mol, XLogP of 6.73, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[2-[(2S)-2-[[6-[6-(2,6-dimethylmorpholin-4-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-oxo-4H-thieno[3,2-b]pyridin-7-yl]amino]-2-pyrimidin-2-ylethoxy]ethyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 154966515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154966515 — identifiers, structure, computed properties (public domain)
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