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

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).