(1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane

C28H41FN8O3S — CID 178052869

About (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane

(1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane (PubChem CID 178052869) has the molecular formula C28H41FN8O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane.

Molecular Properties

• Compound Name: (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane
• PubChem CID: 178052869
• Molecular Formula: C28H41FN8O3S
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.30
• IUPAC Name: (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane
• SMILES: C=c1cnn(CC)/c1=C/C(=N/C)N1CC(C)(C)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2CCS2(=O)=O)C[C@@H]1C.CF
• InChI: InChI=1S/C27H38N8O3S.CH3F/c1-8-35-20(17(2)12-31-35)11-22(28-7)34-15-27(5,6)23-24(29-16-30-25(23)34)32-13-19(4)33(14-18(32)3)26(36)21-9-10-39(21,37)38;1-2/h11-12,16,18-19,21H,2,8-10,13-15H2,1,3-7H3;1H3/b20-11+,28-22-;/t18-,19+,21?;/m0./s1
• InChIKey: ZEXBPNKNIQUGDL-WBMQKUKNSA-N
• XLogP: 0.91
• TPSA: 116.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane?

The IUPAC name of (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane (CID 178052869) is (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane.

What is the SMILES notation for (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane?

The canonical SMILES for (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane is C=c1cnn(CC)/c1=C/C(=N/C)N1CC(C)(C)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2CCS2(=O)=O)C[C@@H]1C.CF.

What is the InChIKey of (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane?

The InChIKey is ZEXBPNKNIQUGDL-WBMQKUKNSA-N. The full InChI is InChI=1S/C27H38N8O3S.CH3F/c1-8-35-20(17(2)12-31-35)11-22(28-7)34-15-27(5,6)23-24(29-16-30-25(23)34)32-13-19(4)33(14-18(32)3)26(36)21-9-10-39(21,37)38;1-2/h11-12,16,18-19,21H,2,8-10,13-15H2,1,3-7H3;1H3/b20-11+,28-22-;/t18-,19+,21?;/m0./s1.

What are the key properties of (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane?

(1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane has a molecular weight of 588.75 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothietan-2-yl)-[(2R,5S)-4-[7-[C-[(E)-(2-ethyl-4-methylidenepyrazol-3-ylidene)methyl]-N-methylcarbonimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]methanone;fluoromethane is sourced from PubChem (CID 178052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).