About N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68907823) has the molecular formula C24H29FN6OS
and a molecular weight of 468.60 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
Molecular Properties
| Compound Name | N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide |
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| PubChem CID | 68907823 |
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| Molecular Formula | C24H29FN6OS |
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| Molecular Weight | 468.60 g/mol |
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| Exact Mass | 468.21 |
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| IUPAC Name | N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide |
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| SMILES | CN1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1 |
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| InChI | InChI=1S/C24H29FN6OS/c1-30-10-12-31(13-11-30)9-3-8-26-24-27-15-19(25)22(29-24)21-14-18-17(4-2-5-20(18)33-21)23(32)28-16-6-7-16/h2,4-5,14-16H,3,6-13H2,1H3,(H,28,32)(H,26,27,29) |
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| InChIKey | BEVXBFRYXBXAFP-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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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 | 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 | 468.60 |
| LogP ≤ 5 | 3.44 |
| 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 N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68907823) is N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is CN1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.
What is the InChIKey of N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is BEVXBFRYXBXAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6OS/c1-30-10-12-31(13-11-30)9-3-8-26-24-27-15-19(25)22(29-24)21-14-18-17(4-2-5-20(18)33-21)23(32)28-16-6-7-16/h2,4-5,14-16H,3,6-13H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68907823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).