Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C₂₃H₂₆F₃IN₆O₂ — CID 175580473

About Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580473) has the molecular formula C₂₃H₂₆F₃IN₆O₂ and a molecular weight of 602.40 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580473
• Molecular Formula: C₂₃H₂₆F₃IN₆O₂
• Molecular Weight: 602.40 g/mol
• Exact Mass: 602.11
• IUPAC Name: tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(C(F)(F)F)cn2-c1cc(I)ccn1
• InChI: InChI=1S/C23H26F3IN6O2/c1-13-10-32(21(34)35-22(3,4)5)14(2)9-31(13)19-18-16(23(24,25)26)11-33(20(18)30-12-29-19)17-8-15(27)6-7-28-17/h6-8,11-14H,9-10H2,1-5H3/t13?,14-/m0/s1
• InChIKey: YLBCMTJQPOEORC-KZUDCZAMSA-N
• XLogP: 5.27
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.40
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580473) is tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(C(F)(F)F)cn2-c1cc(I)ccn1.

What is the InChIKey of Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is YLBCMTJQPOEORC-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H26F3IN6O2/c1-13-10-32(21(34)35-22(3,4)5)14(2)9-31(13)19-18-16(23(24,25)26)11-33(20(18)30-12-29-19)17-8-15(27)6-7-28-17/h6-8,11-14H,9-10H2,1-5H3/t13?,14-/m0/s1.

What are the key properties of Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 602.40 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175580473 — identifiers, structure, computed properties (public domain)

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