About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine (PubChem CID 70811059) has the molecular formula C26H29FN6O
and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine.
Molecular Properties
| Compound Name | N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine |
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| PubChem CID | 70811059 |
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| Molecular Formula | C26H29FN6O |
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| Molecular Weight | 460.56 g/mol |
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| Exact Mass | 460.24 |
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| IUPAC Name | N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine |
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| SMILES | COc1ccc(Cn2nc(C)c3cc(Nc4ccc(N5CCN(C)CC5)c(F)c4)cnc32)cc1 |
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| InChI | InChI=1S/C26H29FN6O/c1-18-23-14-21(16-28-26(23)33(30-18)17-19-4-7-22(34-3)8-5-19)29-20-6-9-25(24(27)15-20)32-12-10-31(2)11-13-32/h4-9,14-16,29H,10-13,17H2,1-3H3 |
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| InChIKey | RZFFVBABJBSVIY-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 58.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 460.56 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine (CID 70811059) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine is COc1ccc(Cn2nc(C)c3cc(Nc4ccc(N5CCN(C)CC5)c(F)c4)cnc32)cc1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine?
The InChIKey is RZFFVBABJBSVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-18-23-14-21(16-28-26(23)33(30-18)17-19-4-7-22(34-3)8-5-19)29-20-6-9-25(24(27)15-20)32-12-10-31(2)11-13-32/h4-9,14-16,29H,10-13,17H2,1-3H3.
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine has a molecular weight of 460.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine is sourced from PubChem (CID 70811059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).