[1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid

C15H20IN7O3 — CID 70167543

About [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid

[1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 70167543) has the molecular formula C15H20IN7O3 and a molecular weight of 473.28 g/mol. Its IUPAC name is [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 70167543
• Molecular Formula: C15H20IN7O3
• Molecular Weight: 473.28 g/mol
• Exact Mass: 473.07
• IUPAC Name: [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C(C)(C)C(=O)N1CCC(n2nc(I)c3c(N)ncnc32)C1
• InChI: InChI=1S/C15H20IN7O3/c1-15(2,21(3)14(25)26)13(24)22-5-4-8(6-22)23-12-9(10(16)20-23)11(17)18-7-19-12/h7-8H,4-6H2,1-3H3,(H,25,26)(H2,17,18,19)
• InChIKey: AYFPUBBZLJEPGT-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.28
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
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 [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid (CID 70167543) is [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(C)(C)C(=O)N1CCC(n2nc(I)c3c(N)ncnc32)C1.

What is the InChIKey of [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is AYFPUBBZLJEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN7O3/c1-15(2,21(3)14(25)26)13(24)22-5-4-8(6-22)23-12-9(10(16)20-23)11(17)18-7-19-12/h7-8H,4-6H2,1-3H3,(H,25,26)(H2,17,18,19).

What are the key properties of [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 473.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 70167543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).