tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C23H27FIN5O2 — CID 175580333

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

tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580333) has the molecular formula C23H27FIN5O2 and a molecular weight of 551.40 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580333
• Molecular Formula: C23H27FIN5O2
• Molecular Weight: 551.40 g/mol
• Exact Mass: 551.12
• IUPAC Name: tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(I)cn2-c1cccc(F)c1
• InChI: InChI=1S/C23H27FIN5O2/c1-14-11-29(22(31)32-23(3,4)5)15(2)10-28(14)20-19-18(25)12-30(21(19)27-13-26-20)17-8-6-7-16(24)9-17/h6-9,12-15H,10-11H2,1-5H3/t14?,15-/m0/s1
• InChIKey: DSWOAFPRVUCETJ-LOACHALJSA-N
• XLogP: 5.00
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.00
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 (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580333) is tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ncnc2c1c(I)cn2-c1cccc(F)c1.

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

The InChIKey is DSWOAFPRVUCETJ-LOACHALJSA-N. The full InChI is InChI=1S/C23H27FIN5O2/c1-14-11-29(22(31)32-23(3,4)5)15(2)10-28(14)20-19-18(25)12-30(21(19)27-13-26-20)17-8-6-7-16(24)9-17/h6-9,12-15H,10-11H2,1-5H3/t14?,15-/m0/s1.

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

tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 551.40 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).