About 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (PubChem CID 68857713) has the molecular formula C24H28BrN5OS
and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.
Molecular Properties
| Compound Name | 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide |
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| PubChem CID | 68857713 |
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| Molecular Formula | C24H28BrN5OS |
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| Molecular Weight | 514.49 g/mol |
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| Exact Mass | 513.12 |
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| IUPAC Name | 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide |
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| SMILES | O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Br)cc12 |
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| InChI | InChI=1S/C24H28BrN5OS/c25-19-14-28-24(27-10-2-3-15-8-11-26-12-9-15)30-22(19)21-13-18-17(4-1-5-20(18)32-21)23(31)29-16-6-7-16/h1,4-5,13-16,26H,2-3,6-12H2,(H,29,31)(H,27,28,30) |
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| InChIKey | RYDQXVBDDFMMNB-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 78.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.49 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (CID 68857713) is 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Br)cc12.
What is the InChIKey of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The InChIKey is RYDQXVBDDFMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5OS/c25-19-14-28-24(27-10-2-3-15-8-11-26-12-9-15)30-22(19)21-13-18-17(4-1-5-20(18)32-21)23(31)29-16-6-7-16/h1,4-5,13-16,26H,2-3,6-12H2,(H,29,31)(H,27,28,30).
What are the key properties of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide has a molecular weight of 514.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).