About 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (PubChem CID 87602970) has the molecular formula C25H29BrFN5OS
and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.
Molecular Properties
| Compound Name | 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide |
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| PubChem CID | 87602970 |
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| Molecular Formula | C25H29BrFN5OS |
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| Molecular Weight | 546.51 g/mol |
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| Exact Mass | 545.13 |
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| IUPAC Name | 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide |
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| SMILES | O=C(NC1CC1)c1cccc2sc(-c3nc(NCCC4CCN(CCF)CC4)ncc3Br)cc12 |
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| InChI | InChI=1S/C25H29BrFN5OS/c26-20-15-29-25(28-10-6-16-7-11-32(12-8-16)13-9-27)31-23(20)22-14-19-18(2-1-3-21(19)34-22)24(33)30-17-4-5-17/h1-3,14-17H,4-13H2,(H,30,33)(H,28,29,31) |
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| InChIKey | VTFMBWSLVXKXDK-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 70.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.51 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (CID 87602970) is 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is O=C(NC1CC1)c1cccc2sc(-c3nc(NCCC4CCN(CCF)CC4)ncc3Br)cc12.
What is the InChIKey of 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The InChIKey is VTFMBWSLVXKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN5OS/c26-20-15-29-25(28-10-6-16-7-11-32(12-8-16)13-9-27)31-23(20)22-14-19-18(2-1-3-21(19)34-22)24(33)30-17-4-5-17/h1-3,14-17H,4-13H2,(H,30,33)(H,28,29,31).
What are the key properties of 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 87602970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).