4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

C22H33IN6O2 — CID 166758760

About 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 166758760) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 166758760
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
• SMILES: CC(C)(C)C1(C)CN(C2CCC(n3cc(I)c4c(N)ncnc43)CC2)CCN1C(=O)O
• InChI: InChI=1S/C22H33IN6O2/c1-21(2,3)22(4)12-27(9-10-29(22)20(30)31)14-5-7-15(8-6-14)28-11-16(23)17-18(24)25-13-26-19(17)28/h11,13-15H,5-10,12H2,1-4H3,(H,30,31)(H2,24,25,26)
• InChIKey: OLENJWZXJVLBMG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
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 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (CID 166758760) is 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is CC(C)(C)C1(C)CN(C2CCC(n3cc(I)c4c(N)ncnc43)CC2)CCN1C(=O)O.

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

The InChIKey is OLENJWZXJVLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33IN6O2/c1-21(2,3)22(4)12-27(9-10-29(22)20(30)31)14-5-7-15(8-6-14)28-11-16(23)17-18(24)25-13-26-19(17)28/h11,13-15H,5-10,12H2,1-4H3,(H,30,31)(H2,24,25,26).

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

4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 540.45 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 166758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).