tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate

C21H32IN7O2 — CID 158956628

About tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate (PubChem CID 158956628) has the molecular formula C21H32IN7O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 158956628
• Molecular Formula: C21H32IN7O2
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.17
• IUPAC Name: tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C2CCC(n3nc(I)c4c(N)ncnc43)CC2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32IN7O2/c1-13-11-27(9-10-28(13)20(30)31-21(2,3)4)14-5-7-15(8-6-14)29-19-16(17(22)26-29)18(23)24-12-25-19/h12-15H,5-11H2,1-4H3,(H2,23,24,25)/t13-,14?,15?/m0/s1
• InChIKey: MAKWEAAHFXCOGP-NFOMZHRRSA-N
• XLogP: 3.44
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate (CID 158956628) is tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C2CCC(n3nc(I)c4c(N)ncnc43)CC2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is MAKWEAAHFXCOGP-NFOMZHRRSA-N. The full InChI is InChI=1S/C21H32IN7O2/c1-13-11-27(9-10-28(13)20(30)31-21(2,3)4)14-5-7-15(8-6-14)29-19-16(17(22)26-29)18(23)24-12-25-19/h12-15H,5-11H2,1-4H3,(H2,23,24,25)/t13-,14?,15?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 541.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158956628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).