About 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263967) has the molecular formula C24H22N8OS2
and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile |
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| PubChem CID | 58263967 |
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| Molecular Formula | C24H22N8OS2 |
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| Molecular Weight | 502.63 g/mol |
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| Exact Mass | 502.14 |
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| IUPAC Name | 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile |
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| SMILES | CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1 |
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| InChI | InChI=1S/C24H22N8OS2/c1-31-8-10-32(11-9-31)20-12-19(28-22-27-14-18(13-25)35-22)29-23(30-20)34-17-4-2-16(3-5-17)21(33)24(15-26)6-7-24/h2-5,12,14H,6-11H2,1H3,(H,27,28,29,30) |
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| InChIKey | RLYFGDJNJJFMPY-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 121.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.63 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263967) is 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)CC1.
What is the InChIKey of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is RLYFGDJNJJFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8OS2/c1-31-8-10-32(11-9-31)20-12-19(28-22-27-14-18(13-25)35-22)29-23(30-20)34-17-4-2-16(3-5-17)21(33)24(15-26)6-7-24/h2-5,12,14H,6-11H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 502.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).