About 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 46841804) has the molecular formula C23H22FN7O3S
and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide |
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| PubChem CID | 46841804 |
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| Molecular Formula | C23H22FN7O3S |
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| Molecular Weight | 495.54 g/mol |
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| Exact Mass | 495.15 |
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| IUPAC Name | 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide |
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| SMILES | CN(Cc1cc2nc(-c3ccc(F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1 |
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| InChI | InChI=1S/C23H22FN7O3S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-17-10-18-19(35-17)21(31-6-8-34-9-7-31)28-20(27-18)14-2-4-16(24)5-3-14/h2-5,10-12,33H,6-9,13H2,1H3,(H,29,32) |
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| InChIKey | ZWTXPCXDBHVVRW-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 116.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 495.54 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 46841804) is 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1cc2nc(-c3ccc(F)cc3)nc(N3CCOCC3)c2s1)c1ncc(C(=O)NO)cn1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is ZWTXPCXDBHVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-17-10-18-19(35-17)21(31-6-8-34-9-7-31)28-20(27-18)14-2-4-16(24)5-3-14/h2-5,10-12,33H,6-9,13H2,1H3,(H,29,32).
What are the key properties of 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 46841804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).