About 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (PubChem CID 130374899) has the molecular formula C26H29ClN8O2
and a molecular weight of 521.03 g/mol. Its IUPAC name is 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile |
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| PubChem CID | 130374899 |
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| Molecular Formula | C26H29ClN8O2 |
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| Molecular Weight | 521.03 g/mol |
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| Exact Mass | 520.21 |
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| IUPAC Name | 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile |
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| SMILES | CC(=O)N1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4C#N)n3)cc2C)CC1 |
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| InChI | InChI=1S/C26H29ClN8O2/c1-15-10-21(24(37-18-4-5-18)11-19(15)17-6-8-35(9-7-17)16(2)36)31-26-29-13-20(27)25(32-26)30-23-14-34(3)33-22(23)12-28/h10-11,13-14,17-18H,4-9H2,1-3H3,(H2,29,30,31,32) |
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| InChIKey | BCZDEHACEDMUJR-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 120.99 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.03 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (CID 130374899) is 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is CC(=O)N1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4C#N)n3)cc2C)CC1.
What is the InChIKey of 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
The InChIKey is BCZDEHACEDMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-15-10-21(24(37-18-4-5-18)11-19(15)17-6-8-35(9-7-17)16(2)36)31-26-29-13-20(27)25(32-26)30-23-14-34(3)33-22(23)12-28/h10-11,13-14,17-18H,4-9H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?
4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile has a molecular weight of 521.03 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1-acetylpiperidin-4-yl)-2-cyclopropyloxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 130374899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).