About 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide
5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide (PubChem CID 70953214) has the molecular formula C31H35FN6OS
and a molecular weight of 558.73 g/mol. Its IUPAC name is 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide |
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| PubChem CID | 70953214 |
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| Molecular Formula | C31H35FN6OS |
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| Molecular Weight | 558.73 g/mol |
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| Exact Mass | 558.26 |
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| IUPAC Name | 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide |
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| SMILES | CCc1sc(C(=O)Nc2cc(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)ccc2F)cc1C(C)C |
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| InChI | InChI=1S/C31H35FN6OS/c1-5-28-24(20(2)3)19-29(40-28)30(39)35-27-18-21(6-11-25(27)32)26-12-13-33-31(36-26)34-22-7-9-23(10-8-22)38-16-14-37(4)15-17-38/h6-13,18-20H,5,14-17H2,1-4H3,(H,35,39)(H,33,34,36) |
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| InChIKey | LRXZQMNEHRGNKO-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 73.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.73 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide (CID 70953214) is 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide is CCc1sc(C(=O)Nc2cc(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)ccc2F)cc1C(C)C.
What is the InChIKey of 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The InChIKey is LRXZQMNEHRGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6OS/c1-5-28-24(20(2)3)19-29(40-28)30(39)35-27-18-21(6-11-25(27)32)26-12-13-33-31(36-26)34-22-7-9-23(10-8-22)38-16-14-37(4)15-17-38/h6-13,18-20H,5,14-17H2,1-4H3,(H,35,39)(H,33,34,36).
What are the key properties of 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 70953214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).