About [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol
[5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol (PubChem CID 118753252) has the molecular formula C26H32N8O
and a molecular weight of 472.60 g/mol. Its IUPAC name is [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol.
Molecular Properties
| Compound Name | [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol |
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| PubChem CID | 118753252 |
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| Molecular Formula | C26H32N8O |
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| Molecular Weight | 472.60 g/mol |
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| Exact Mass | 472.27 |
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| IUPAC Name | [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol |
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| SMILES | Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2CO)cc1 |
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| InChI | InChI=1S/C26H32N8O/c1-18-6-8-19(9-7-18)24-21(14-29-34(24)17-35)23-22-25(31(2)30-23)27-16-28-26(22)33-13-10-20(15-33)32-11-4-3-5-12-32/h6-9,14,16,20,35H,3-5,10-13,15,17H2,1-2H3/t20-/m0/s1 |
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| InChIKey | DKAAVHCAIRBPCF-FQEVSTJZSA-N |
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| XLogP | 3.22 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 472.60 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol?
The IUPAC name of [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol (CID 118753252) is [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol.
What is the SMILES notation for [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol?
The canonical SMILES for [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol is Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2CO)cc1.
What is the InChIKey of [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol?
The InChIKey is DKAAVHCAIRBPCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N8O/c1-18-6-8-19(9-7-18)24-21(14-29-34(24)17-35)23-22-25(31(2)30-23)27-16-28-26(22)33-13-10-20(15-33)32-11-4-3-5-12-32/h6-9,14,16,20,35H,3-5,10-13,15,17H2,1-2H3/t20-/m0/s1.
What are the key properties of [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol?
[5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol has a molecular weight of 472.60 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-4-[1-methyl-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-3-yl]pyrazol-1-yl]methanol is sourced from PubChem (CID 118753252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).