tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C23H25IN6O2 — CID 175580866

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

tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 175580866) has the molecular formula C23H25IN6O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 175580866
• Molecular Formula: C23H25IN6O2
• Molecular Weight: 544.40 g/mol
• Exact Mass: 544.11
• IUPAC Name: tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ncnc3c2c(I)cn3-c2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25IN6O2/c1-15-12-28(8-9-29(15)22(31)32-23(2,3)4)20-19-18(24)13-30(21(19)27-14-26-20)17-7-5-6-16(10-17)11-25/h5-7,10,13-15H,8-9,12H2,1-4H3
• InChIKey: IOZHZVPKTBNDJV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	4.34
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-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 175580866) is tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ncnc3c2c(I)cn3-c2cccc(C#N)c2)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is IOZHZVPKTBNDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN6O2/c1-15-12-28(8-9-29(15)22(31)32-23(2,3)4)20-19-18(24)13-30(21(19)27-14-26-20)17-7-5-6-16(10-17)11-25/h5-7,10,13-15H,8-9,12H2,1-4H3.

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

tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 544.40 g/mol, XLogP of 4.34, 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-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).