About N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71572575) has the molecular formula C27H35N5O3S
and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
Molecular Properties
| Compound Name | N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide |
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| PubChem CID | 71572575 |
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| Molecular Formula | C27H35N5O3S |
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| Molecular Weight | 509.68 g/mol |
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| Exact Mass | 509.25 |
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| IUPAC Name | N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide |
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| SMILES | O=C(NCCO)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 |
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| InChI | InChI=1S/C27H35N5O3S/c33-16-10-28-26(34)24-22(21-6-2-1-3-7-21)23-25(29-19-30-27(23)36-24)32-13-8-20(9-14-32)18-35-17-15-31-11-4-5-12-31/h1-3,6-7,19-20,33H,4-5,8-18H2,(H,28,34) |
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| InChIKey | AVTJQNJFMMVEKD-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 90.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 509.68 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 71572575) is N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NCCO)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1.
What is the InChIKey of N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AVTJQNJFMMVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c33-16-10-28-26(34)24-22(21-6-2-1-3-7-21)23-25(29-19-30-27(23)36-24)32-13-8-20(9-14-32)18-35-17-15-31-11-4-5-12-31/h1-3,6-7,19-20,33H,4-5,8-18H2,(H,28,34).
What are the key properties of N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71572575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).