About (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 58233954) has the molecular formula C22H28N8O3S
and a molecular weight of 484.59 g/mol. Its IUPAC name is (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
Molecular Properties
| Compound Name | (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one |
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| PubChem CID | 58233954 |
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| Molecular Formula | C22H28N8O3S |
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| Molecular Weight | 484.59 g/mol |
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| Exact Mass | 484.20 |
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| IUPAC Name | (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one |
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| SMILES | C[C@H](O)C(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1 |
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| InChI | InChI=1S/C22H28N8O3S/c1-14(31)21(32)30-4-2-28(3-5-30)13-16-10-17-18(34-16)20(29-6-8-33-9-7-29)27-19(26-17)15-11-24-22(23)25-12-15/h10-12,14,31H,2-9,13H2,1H3,(H2,23,24,25)/t14-/m0/s1 |
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| InChIKey | ZZRLHKDABGJXHM-AWEZNQCLSA-N |
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| XLogP | 0.59 |
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| TPSA | 133.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.59 |
| LogP ≤ 5 | 0.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 58233954) is (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is ZZRLHKDABGJXHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-14(31)21(32)30-4-2-28(3-5-30)13-16-10-17-18(34-16)20(29-6-8-33-9-7-29)27-19(26-17)15-11-24-22(23)25-12-15/h10-12,14,31H,2-9,13H2,1H3,(H2,23,24,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 484.59 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 58233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).