About 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide
2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 59606123) has the molecular formula C29H36N8O3S
and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide.
Molecular Properties
| Compound Name | 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide |
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| PubChem CID | 59606123 |
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| Molecular Formula | C29H36N8O3S |
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| Molecular Weight | 576.73 g/mol |
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| Exact Mass | 576.26 |
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| IUPAC Name | 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide |
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| SMILES | CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)c(C)c2n1 |
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| InChI | InChI=1S/C29H36N8O3S/c1-5-21-31-19-8-6-7-9-20(19)37(21)28-32-22-18(2)23(41-24(22)25(33-28)34-14-16-40-17-15-34)26(38)35-10-12-36(13-11-35)29(3,4)27(30)39/h6-9H,5,10-17H2,1-4H3,(H2,30,39) |
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| InChIKey | QTICLDNEBJPUTR-UHFFFAOYSA-N |
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| XLogP | 2.76 |
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| TPSA | 122.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.73 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide (CID 59606123) is 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)c(C)c2n1.
What is the InChIKey of 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is QTICLDNEBJPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-5-21-31-19-8-6-7-9-20(19)37(21)28-32-22-18(2)23(41-24(22)25(33-28)34-14-16-40-17-15-34)26(38)35-10-12-36(13-11-35)29(3,4)27(30)39/h6-9H,5,10-17H2,1-4H3,(H2,30,39).
What are the key properties of 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 576.73 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethylbenzimidazol-1-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 59606123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).