About 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride (PubChem CID 68856069) has the molecular formula C21H28Cl4N6OS
and a molecular weight of 554.38 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride.
Molecular Properties
| Compound Name | 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride |
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| PubChem CID | 68856069 |
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| Molecular Formula | C21H28Cl4N6OS |
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| Molecular Weight | 554.38 g/mol |
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| Exact Mass | 552.08 |
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| IUPAC Name | 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride |
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| SMILES | CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(N)=O)cc4s3)n2)CC1.Cl.Cl.Cl |
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| InChI | InChI=1S/C21H25ClN6OS.3ClH/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-13-16(22)19(26-21)18-11-14-3-4-15(20(23)29)12-17(14)30-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,25,26);3*1H |
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| InChIKey | USZJFOSAOBIAPV-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 87.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.38 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?
The IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride (CID 68856069) is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride.
What is the SMILES notation for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?
The canonical SMILES for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(N)=O)cc4s3)n2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?
The InChIKey is USZJFOSAOBIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS.3ClH/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-13-16(22)19(26-21)18-11-14-3-4-15(20(23)29)12-17(14)30-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,25,26);3*1H.
What are the key properties of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride has a molecular weight of 554.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride is sourced from PubChem (CID 68856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).