2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid

C24H27N7O3 — CID 90158769

IUPAC2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)19-17(9-11-31(19)23(32)33)34-22-18-21(26-13-27-22)29(4)20(28-18)15-5-7-16(8-6-15)30-12-10-25-14-30/h5-8,10,12-14,17,19H,9,11H2,1-4H3,(H,32,33)
InChIKeyZSIMRQGXAWIAHK-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.76
Rot. Bonds4

About 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid

2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 90158769) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID90158769
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)19-17(9-11-31(19)23(32)33)34-22-18-21(26-13-27-22)29(4)20(28-18)15-5-7-16(8-6-15)30-12-10-25-14-30/h5-8,10,12-14,17,19H,9,11H2,1-4H3,(H,32,33)
InChIKeyZSIMRQGXAWIAHK-UHFFFAOYSA-N
XLogP3.76
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 90158769) is 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is Cn1c(-c2ccc(-n3ccnc3)cc2)nc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21.
What is the InChIKey of 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is ZSIMRQGXAWIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)19-17(9-11-31(19)23(32)33)34-22-18-21(26-13-27-22)29(4)20(28-18)15-5-7-16(8-6-15)30-12-10-25-14-30/h5-8,10,12-14,17,19H,9,11H2,1-4H3,(H,32,33).
What are the key properties of 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90158769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).