Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine
C42H50Cl3F3K2N12O5 — CID 158663561
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(N)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Nc1[nH]nc2ncccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C20H22ClFN6O.C14H17Cl2FN2O.C6H6N4.CH3F.CH2O3.2K.H/c1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2;2-1-4-3;;;/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H2,23,25);5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H3,7,8,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t13-;10-;;;;;;/m00....../s1/i;;;1D;;;;
InChIKeyYJTMPBNWLMCBGI-XXFOLMIXSA-M
MW1045.50 g/mol
LogP-0.40
Rot. Bonds6
About Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine
Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 158663561) has the molecular formula C42H50Cl3F3K2N12O5 and a molecular weight of 1045.50 g/mol. Its IUPAC name is dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine.
Molecular Properties
| Compound Name | Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine |
|---|---|
| PubChem CID | 158663561 |
| Molecular Formula | C42H50Cl3F3K2N12O5 |
| Molecular Weight | 1045.50 g/mol |
| Exact Mass | 1043.24 |
| IUPAC Name | dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine |
| SMILES | Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(N)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Nc1[nH]nc2ncccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+] |
| InChI | InChI=1S/C20H22ClFN6O.C14H17Cl2FN2O.C6H6N4.CH3F.CH2O3.2K.H/c1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2;2-1-4-3;;;/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H2,23,25);5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H3,7,8,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t13-;10-;;;;;;/m00....../s1/i;;;1D;;;; |
| InChIKey | YJTMPBNWLMCBGI-XXFOLMIXSA-M |
| XLogP | -0.40 |
| TPSA | 220.78 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1045.50 |
| LogP ≤ 5 | -0.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine (CID 158663561) is dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine is Cc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)c(F)cc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(N)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.Nc1[nH]nc2ncccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is YJTMPBNWLMCBGI-XXFOLMIXSA-M. The full InChI is InChI=1S/C20H22ClFN6O.C14H17Cl2FN2O.C6H6N4.CH3F.CH2O3.2K.H/c1-12-8-17(16(22)9-15(12)21)26-6-7-27(13(2)10-26)18(29)11-28-20-14(19(23)25-28)4-3-5-24-20;1-9-5-13(12(17)6-11(9)16)18-3-4-19(10(2)8-18)14(20)7-15;7-5-4-2-1-3-8-6(4)10-9-5;1-2;2-1-4-3;;;/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H2,23,25);5-6,10H,3-4,7-8H2,1-2H3;1-3H,(H3,7,8,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t13-;10-;;;;;;/m00....../s1/i;;;1D;;;;.
What are the key properties of Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine?
Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 1045.50 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Dipotassium;2-(3-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;2-chloro-1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]ethanone;deuterio(fluoro)methane;hydride;oxido formate;2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 158663561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158663561 — identifiers, structure, computed properties (public domain)
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