Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C₂₃H₂₆F₂IN₅O₂ — CID 175580270

About Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580270) has the molecular formula C₂₃H₂₆F₂IN₅O₂ and a molecular weight of 569.39 g/mol. Its IUPAC name is tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580270
• Molecular Formula: C₂₃H₂₆F₂IN₅O₂
• Molecular Weight: 569.39 g/mol
• Exact Mass: 569.11
• IUPAC Name: tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ncnc3c2c(I)cn3-c2cc(F)cc(F)c2)C(C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H26F2IN5O2/c1-13-10-30(22(32)33-23(3,4)5)14(2)9-29(13)20-19-18(26)11-31(21(19)28-12-27-20)17-7-15(24)6-16(25)8-17/h6-8,11-14H,9-10H2,1-5H3
• InChIKey: ALVQGZBNBCEBQA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.39
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580270) is tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(I)cn3-c2cc(F)cc(F)c2)C(C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is ALVQGZBNBCEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2IN5O2/c1-13-10-30(22(32)33-23(3,4)5)14(2)9-29(13)20-19-18(26)11-31(21(19)28-12-27-20)17-7-15(24)6-16(25)8-17/h6-8,11-14H,9-10H2,1-5H3.

What are the key properties of Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 569.39 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175580270 — identifiers, structure, computed properties (public domain)

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