About 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride (PubChem CID 68857364) has the molecular formula C25H32Cl3N5OS
and a molecular weight of 556.99 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride.
Molecular Properties
| Compound Name | 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride |
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| PubChem CID | 68857364 |
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| Molecular Formula | C25H32Cl3N5OS |
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| Molecular Weight | 556.99 g/mol |
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| Exact Mass | 555.14 |
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| IUPAC Name | 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride |
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| SMILES | CCN1CCC(CCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.Cl.Cl |
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| InChI | InChI=1S/C25H30ClN5OS.2ClH/c1-2-31-12-9-16(10-13-31)8-11-27-25-28-15-20(26)23(30-25)22-14-19-18(4-3-5-21(19)33-22)24(32)29-17-6-7-17;;/h3-5,14-17H,2,6-13H2,1H3,(H,29,32)(H,27,28,30);2*1H |
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| InChIKey | DHFAXRJULKQITI-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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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 | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.99 |
| LogP ≤ 5 | 6.28 |
| 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-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?
The IUPAC name of 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride (CID 68857364) is 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride is CCN1CCC(CCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.Cl.Cl.
What is the InChIKey of 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?
The InChIKey is DHFAXRJULKQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5OS.2ClH/c1-2-31-12-9-16(10-13-31)8-11-27-25-28-15-20(26)23(30-25)22-14-19-18(4-3-5-21(19)33-22)24(32)29-17-6-7-17;;/h3-5,14-17H,2,6-13H2,1H3,(H,29,32)(H,27,28,30);2*1H.
What are the key properties of 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride has a molecular weight of 556.99 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride is sourced from PubChem (CID 68857364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).