About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 122620588) has the molecular formula C26H28ClN7O2
and a molecular weight of 506.01 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one.
Molecular Properties
| Compound Name | 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one |
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| PubChem CID | 122620588 |
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| Molecular Formula | C26H28ClN7O2 |
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| Molecular Weight | 506.01 g/mol |
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| Exact Mass | 505.20 |
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| IUPAC Name | 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one |
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| SMILES | CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5Cl)c4n3)cn2)C[C@H]1C |
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| InChI | InChI=1S/C26H28ClN7O2/c1-16-5-7-22(27)19(11-16)15-34-24-21(25(36)31(34)4)6-8-23(30-24)20-12-28-26(29-13-20)32-9-10-33(18(3)35)17(2)14-32/h5-8,11-13,17H,9-10,14-15H2,1-4H3/t17-/m1/s1 |
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| InChIKey | FNQCUAURMSTGSP-QGZVFWFLSA-N |
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| XLogP | 3.26 |
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| TPSA | 89.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.01 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one (CID 122620588) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5Cl)c4n3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
The InChIKey is FNQCUAURMSTGSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-16-5-7-22(27)19(11-16)15-34-24-21(25(36)31(34)4)6-8-23(30-24)20-12-28-26(29-13-20)32-9-10-33(18(3)35)17(2)14-32/h5-8,11-13,17H,9-10,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 506.01 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chloro-5-methylphenyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 122620588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).