About 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (PubChem CID 118549529) has the molecular formula C25H29ClN8O
and a molecular weight of 493.02 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile |
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| PubChem CID | 118549529 |
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| Molecular Formula | C25H29ClN8O |
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| Molecular Weight | 493.02 g/mol |
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| Exact Mass | 492.22 |
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| IUPAC Name | 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile |
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| SMILES | Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1 |
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| InChI | InChI=1S/C25H29ClN8O/c1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31) |
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| InChIKey | SIOUACIAGFVHDD-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 103.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.02 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (CID 118549529) is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1.
What is the InChIKey of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The InChIKey is SIOUACIAGFVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile has a molecular weight of 493.02 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 118549529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).