About (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 71811704) has the molecular formula C25H29N7O3S
and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 71811704 |
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| Molecular Formula | C25H29N7O3S |
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| Molecular Weight | 507.62 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one |
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| SMILES | C[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1 |
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| InChI | InChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-15-36-23-21(17)27-25(32-9-11-35-12-10-32)28-22(23)18-3-2-4-20-19(18)13-26-29-20/h2-4,13,15-16,33H,5-12,14H2,1H3,(H,26,29)/t16-/m0/s1 |
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| InChIKey | KWUANXOIRNNSED-INIZCTEOSA-N |
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| XLogP | 2.10 |
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| TPSA | 110.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.62 |
| LogP ≤ 5 | 2.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (CID 71811704) is (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is C[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is KWUANXOIRNNSED-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-15-36-23-21(17)27-25(32-9-11-35-12-10-32)28-22(23)18-3-2-4-20-19(18)13-26-29-20/h2-4,13,15-16,33H,5-12,14H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 507.62 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).