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

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Related Compounds

(S)-(3-((9-ethyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(3-methoxyazetidin-1-yl)methanone
CID 90166703
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 90166867
3-[2-(7-Methoxy-3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]-1,7-dimethylimidazo[4,5-b]pyridin-2-one
CID 90644318
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164609969
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 164616015
tert-butyl (3S)-3-({8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166410
9-ethyl-6-{[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]oxy}-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166631
9-ethyl-6-{[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy}-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166632
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-fluoro-6-methylpyridin-3-yl)-9H-purine
CID 90166690
(S)-1-(3-((9-methyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90166870
tert-butyl (3S)-3-{[9-ethyl-8-(6-methoxy-5-methylpyridin-3-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767616
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-9H-purine
CID 118556822

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).