About 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 162658305) has the molecular formula C26H34N6O
and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide.
Molecular Properties
| Compound Name | 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide |
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| PubChem CID | 162658305 |
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| Molecular Formula | C26H34N6O |
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| Molecular Weight | 446.60 g/mol |
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| Exact Mass | 446.28 |
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| IUPAC Name | 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide |
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| SMILES | Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)C1CCC(C(C)(C)C)C1 |
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| InChI | InChI=1S/C26H34N6O/c1-17-12-18(23-10-11-27-25(31-23)30-22-15-29-32(5)16-22)6-7-20(17)14-28-24(33)19-8-9-21(13-19)26(2,3)4/h6-7,10-12,15-16,19,21H,8-9,13-14H2,1-5H3,(H,28,33)(H,27,30,31) |
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| InChIKey | TXWLSLXBFLASOB-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 84.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.60 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide (CID 162658305) is 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)C1CCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is TXWLSLXBFLASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-17-12-18(23-10-11-27-25(31-23)30-22-15-29-32(5)16-22)6-7-20(17)14-28-24(33)19-8-9-21(13-19)26(2,3)4/h6-7,10-12,15-16,19,21H,8-9,13-14H2,1-5H3,(H,28,33)(H,27,30,31).
What are the key properties of 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide?
3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162658305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).