About (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
(cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (PubChem CID 173121520) has the molecular formula C23H27FN6O2S
and a molecular weight of 470.57 g/mol. Its IUPAC name is (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.
Molecular Properties
| Compound Name | (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate |
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| PubChem CID | 173121520 |
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| Molecular Formula | C23H27FN6O2S |
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| Molecular Weight | 470.57 g/mol |
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| Exact Mass | 470.19 |
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| IUPAC Name | (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate |
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| SMILES | O=C(ONC1CC1)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12 |
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| InChI | InChI=1S/C23H27FN6O2S/c24-18-14-27-23(26-7-2-10-30-11-8-25-9-12-30)28-21(18)20-13-17-16(3-1-4-19(17)33-20)22(31)32-29-15-5-6-15/h1,3-4,13-15,25,29H,2,5-12H2,(H,26,27,28) |
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| InChIKey | VBIAUIPPVKFNSH-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 91.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.57 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The IUPAC name of (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (CID 173121520) is (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.
What is the SMILES notation for (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The canonical SMILES for (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is O=C(ONC1CC1)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12.
What is the InChIKey of (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The InChIKey is VBIAUIPPVKFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c24-18-14-27-23(26-7-2-10-30-11-8-25-9-12-30)28-21(18)20-13-17-16(3-1-4-19(17)33-20)22(31)32-29-15-5-6-15/h1,3-4,13-15,25,29H,2,5-12H2,(H,26,27,28).
What are the key properties of (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
(cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopropylamino) 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 173121520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).