About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone (PubChem CID 123374028) has the molecular formula C26H33ClN6O2
and a molecular weight of 497.04 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone.
Molecular Properties
| Compound Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone |
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| PubChem CID | 123374028 |
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| Molecular Formula | C26H33ClN6O2 |
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| Molecular Weight | 497.04 g/mol |
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| Exact Mass | 496.24 |
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| IUPAC Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone |
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| SMILES | Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1CCC(N)C1 |
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| InChI | InChI=1S/C26H33ClN6O2/c1-16(2)35-23-8-7-18(27)12-20(23)26(34)32-10-5-4-6-22(32)21-13-24-29-25(17(3)14-33(24)30-21)31-11-9-19(28)15-31/h7-8,12-14,16,19,22H,4-6,9-11,15,28H2,1-3H3 |
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| InChIKey | KXWBVODAXHECQI-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 88.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 497.04 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone (CID 123374028) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1CCC(N)C1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
The InChIKey is KXWBVODAXHECQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-16(2)35-23-8-7-18(27)12-20(23)26(34)32-10-5-4-6-22(32)21-13-24-29-25(17(3)14-33(24)30-21)31-11-9-19(28)15-31/h7-8,12-14,16,19,22H,4-6,9-11,15,28H2,1-3H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone has a molecular weight of 497.04 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 123374028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).