About 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 147851159) has the molecular formula C25H31N7O3S2
and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
Molecular Properties
| Compound Name | 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone |
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| PubChem CID | 147851159 |
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| Molecular Formula | C25H31N7O3S2 |
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| Molecular Weight | 541.70 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone |
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| SMILES | CS(=O)(=O)CCN1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1 |
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| InChI | InChI=1S/C25H31N7O3S2/c1-37(34,35)15-14-31-10-12-32(13-11-31)24-17-23(27-22-8-9-26-30-22)28-25(29-24)36-20-6-2-18(3-7-20)16-21(33)19-4-5-19/h2-3,6-9,17,19H,4-5,10-16H2,1H3,(H2,26,27,28,29,30) |
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| InChIKey | HUVSHYAYEXFZON-UHFFFAOYSA-N |
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| XLogP | 2.78 |
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| TPSA | 124.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.70 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 147851159) is 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is CS(=O)(=O)CCN1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is HUVSHYAYEXFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-37(34,35)15-14-31-10-12-32(13-11-31)24-17-23(27-22-8-9-26-30-22)28-25(29-24)36-20-6-2-18(3-7-20)16-21(33)19-4-5-19/h2-3,6-9,17,19H,4-5,10-16H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 541.70 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 147851159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).