tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C24H33I2N11O3 — CID 159859853

About tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159859853) has the molecular formula C24H33I2N11O3 and a molecular weight of 777.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159859853
• Molecular Formula: C24H33I2N11O3
• Molecular Weight: 777.41 g/mol
• Exact Mass: 777.09
• IUPAC Name: tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(I)c12.OC1CCCC1
• InChI: InChI=1S/C14H19IN6O2.C5H4IN5.C5H10O/c1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;6-3-2-4(7)8-1-9-5(2)11-10-3;6-5-3-1-2-4-5/h7-8H,4-6H2,1-3H3,(H2,16,17,18);1H,(H3,7,8,9,10,11);5-6H,1-4H2/t8-;;/m1../s1
• InChIKey: NQZVGOSQEATAIY-YCBDHFTFSA-N
• XLogP: 3.66
• TPSA: 199.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 159859853) is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(I)c12.OC1CCCC1.

What is the InChIKey of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NQZVGOSQEATAIY-YCBDHFTFSA-N. The full InChI is InChI=1S/C14H19IN6O2.C5H4IN5.C5H10O/c1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12;6-3-2-4(7)8-1-9-5(2)11-10-3;6-5-3-1-2-4-5/h7-8H,4-6H2,1-3H3,(H2,16,17,18);1H,(H3,7,8,9,10,11);5-6H,1-4H2/t8-;;/m1../s1.

What are the key properties of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 777.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).