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

C22H26ClIN6O2 — CID 175580253

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

tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 175580253) has the molecular formula C22H26ClIN6O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 175580253
• Molecular Formula: C22H26ClIN6O2
• Molecular Weight: 568.85 g/mol
• Exact Mass: 568.09
• IUPAC Name: tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ncnc3c2c(I)cn3-c2cc(Cl)ccn2)C(C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H26ClIN6O2/c1-13-10-29(21(31)32-22(3,4)5)14(2)9-28(13)19-18-16(24)11-30(20(18)27-12-26-19)17-8-15(23)6-7-25-17/h6-8,11-14H,9-10H2,1-5H3
• InChIKey: BMBCMAAVLMDVEV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	4.91
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 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 175580253) is tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(I)cn3-c2cc(Cl)ccn2)C(C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is BMBCMAAVLMDVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClIN6O2/c1-13-10-29(21(31)32-22(3,4)5)14(2)9-28(13)19-18-16(24)11-30(20(18)27-12-26-19)17-8-15(23)6-7-25-17/h6-8,11-14H,9-10H2,1-5H3.

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

tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 568.85 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175580253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).