potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride

C97H134Cl2F5KN32O18 — CID 157264650

About potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride

potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride (PubChem CID 157264650) has the molecular formula C97H134Cl2F5KN32O18 and a molecular weight of 2241.34 g/mol. Its IUPAC name is potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride.

Molecular Properties

• Compound Name: potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride
• PubChem CID: 157264650
• Molecular Formula: C97H134Cl2F5KN32O18
• Molecular Weight: 2241.34 g/mol
• Exact Mass: 2238.95
• IUPAC Name: potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride
• SMILES: CCOC(=O)Cl.CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(C)C[C@@H]2C)C3(C)C)n1.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1.[H-].[K+]
• InChI: InChI=1S/C21H31FN8O2.C21H29FN6O5.C18H25FN6O3.C17H20ClFN6O4.C17H23FN6O2.C3H5ClO2.K.H/c1-7-32-19-23-8-15(22)18(25-19)24-17-14-11-30(21(4,5)16(14)26-27-17)20(31)29-10-12(2)28(6)9-13(29)3;1-8-31-17-23-10-13(22)16(25-17)24-15-12-11-27(18(29)33-20(3,4)5)21(6,7)14(12)28(26-15)19(30)32-9-2;1-7-27-15-20-8-11(19)14(22-15)21-13-10-9-25(16(26)28-17(2,3)4)18(5,6)12(10)23-24-13;1-5-28-15-20-7-10(19)13(22-15)21-12-9-8-24(14(18)26)17(3,4)11(9)25(23-12)16(27)29-6-2;1-9-19-7-11(18)14(20-9)21-13-10-8-24(15(25)26-16(2,3)4)17(5,6)12(10)22-23-13;1-2-6-3(4)5;;/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);10H,8-9,11H2,1-7H3,(H,23,24,25,26);8H,7,9H2,1-6H3,(H2,20,21,22,23,24);7H,5-6,8H2,1-4H3,(H,20,21,22,23);7H,8H2,1-6H3,(H2,19,20,21,22,23);2H2,1H3;;/q;;;;;;+1;-1/t12-,13-;;;;;;;/m0......./s1
• InChIKey: OKCBWTIJHROSHP-LEDMURHUSA-N
• XLogP: 15.33
• TPSA: 562.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 21
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.34
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride?

The IUPAC name of potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride (CID 157264650) is potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride.

What is the SMILES notation for potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride?

The canonical SMILES for potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride is CCOC(=O)Cl.CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(C)C[C@@H]2C)C3(C)C)n1.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1.[H-].[K+].

What is the InChIKey of potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride?

The InChIKey is OKCBWTIJHROSHP-LEDMURHUSA-N. The full InChI is InChI=1S/C21H31FN8O2.C21H29FN6O5.C18H25FN6O3.C17H20ClFN6O4.C17H23FN6O2.C3H5ClO2.K.H/c1-7-32-19-23-8-15(22)18(25-19)24-17-14-11-30(21(4,5)16(14)26-27-17)20(31)29-10-12(2)28(6)9-13(29)3;1-8-31-17-23-10-13(22)16(25-17)24-15-12-11-27(18(29)33-20(3,4)5)21(6,7)14(12)28(26-15)19(30)32-9-2;1-7-27-15-20-8-11(19)14(22-15)21-13-10-9-25(16(26)28-17(2,3)4)18(5,6)12(10)23-24-13;1-5-28-15-20-7-10(19)13(22-15)21-12-9-8-24(14(18)26)17(3,4)11(9)25(23-12)16(27)29-6-2;1-9-19-7-11(18)14(20-9)21-13-10-8-24(15(25)26-16(2,3)4)17(5,6)12(10)22-23-13;1-2-6-3(4)5;;/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);10H,8-9,11H2,1-7H3,(H,23,24,25,26);8H,7,9H2,1-6H3,(H2,20,21,22,23,24);7H,5-6,8H2,1-4H3,(H,20,21,22,23);7H,8H2,1-6H3,(H2,19,20,21,22,23);2H2,1H3;;/q;;;;;;+1;-1/t12-,13-;;;;;;;/m0......./s1.

What are the key properties of potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride?

potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride has a molecular weight of 2241.34 g/mol, XLogP of 15.33, 21 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;5-O-tert-butyl 1-O-ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate;tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-2,4,5-trimethylpiperazin-1-yl]methanone;ethyl carbonochloridate;ethyl 5-carbonochloridoyl-3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;hydride is sourced from PubChem (CID 157264650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).