About (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 118346946) has the molecular formula C23H30N8O2S
and a molecular weight of 482.61 g/mol. Its IUPAC name is (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
Molecular Properties
| Compound Name | (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one |
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| PubChem CID | 118346946 |
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| Molecular Formula | C23H30N8O2S |
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| Molecular Weight | 482.61 g/mol |
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| Exact Mass | 482.22 |
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| IUPAC Name | (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one |
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| SMILES | C[C@@H](O)C(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCCCC4)nc23)CC1 |
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| InChI | InChI=1S/C23H30N8O2S/c1-15(32)21(33)30-9-7-29(8-10-30)13-17-14-34-20-18(16-11-25-22(24)26-12-16)27-23(28-19(17)20)31-5-3-2-4-6-31/h11-12,14-15,32H,2-10,13H2,1H3,(H2,24,25,26)/t15-/m1/s1 |
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| InChIKey | MICIULFJPLTYCQ-OAHLLOKOSA-N |
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| XLogP | 1.75 |
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| TPSA | 124.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 482.61 |
| LogP ≤ 5 | 1.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 118346946) is (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCCCC4)nc23)CC1.
What is the InChIKey of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is MICIULFJPLTYCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30N8O2S/c1-15(32)21(33)30-9-7-29(8-10-30)13-17-14-34-20-18(16-11-25-22(24)26-12-16)27-23(28-19(17)20)31-5-3-2-4-6-31/h11-12,14-15,32H,2-10,13H2,1H3,(H2,24,25,26)/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 482.61 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 118346946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).