About N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 155538266) has the molecular formula C21H28N8O3S2
and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide |
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| PubChem CID | 155538266 |
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| Molecular Formula | C21H28N8O3S2 |
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| Molecular Weight | 504.64 g/mol |
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| Exact Mass | 504.17 |
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| IUPAC Name | N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide |
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| SMILES | CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1 |
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| InChI | InChI=1S/C21H28N8O3S2/c1-34(30,31)27-15-3-2-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15,27H,2-8,12-13H2,1H3,(H2,22,23,24) |
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| InChIKey | MHBBEPGMTPLJJK-UHFFFAOYSA-N |
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| XLogP | 1.08 |
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| TPSA | 139.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.64 |
| LogP ≤ 5 | 1.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (CID 155538266) is N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is MHBBEPGMTPLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S2/c1-34(30,31)27-15-3-2-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15,27H,2-8,12-13H2,1H3,(H2,22,23,24).
What are the key properties of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 504.64 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).