About 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine
1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine (PubChem CID 91177991) has the molecular formula C27H35N7O2S
and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine.
Molecular Properties
| Compound Name | 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine |
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| PubChem CID | 91177991 |
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| Molecular Formula | C27H35N7O2S |
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| Molecular Weight | 521.69 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine |
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| SMILES | COCCN(C)C1CCN(C(c2cc3ncncc3s2)N2CCOC(c3cccc4[nH]ncc34)C2)CC1 |
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| InChI | InChI=1S/C27H35N7O2S/c1-32(10-12-35-2)19-6-8-33(9-7-19)27(25-14-23-26(37-25)16-28-18-29-23)34-11-13-36-24(17-34)20-4-3-5-22-21(20)15-30-31-22/h3-5,14-16,18-19,24,27H,6-13,17H2,1-2H3,(H,30,31) |
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| InChIKey | ARNJBDHYBXYRJN-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 82.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.69 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine?
The IUPAC name of 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine (CID 91177991) is 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine is COCCN(C)C1CCN(C(c2cc3ncncc3s2)N2CCOC(c3cccc4[nH]ncc34)C2)CC1.
What is the InChIKey of 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine?
The InChIKey is ARNJBDHYBXYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-32(10-12-35-2)19-6-8-33(9-7-19)27(25-14-23-26(37-25)16-28-18-29-23)34-11-13-36-24(17-34)20-4-3-5-22-21(20)15-30-31-22/h3-5,14-16,18-19,24,27H,6-13,17H2,1-2H3,(H,30,31).
What are the key properties of 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine?
1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine has a molecular weight of 521.69 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1H-indazol-4-yl)morpholin-4-yl]-thieno[3,2-d]pyrimidin-6-ylmethyl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine is sourced from PubChem (CID 91177991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).