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

C20H19N7O3 — CID 118556951

IUPAC(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C20H19N7O3/c1-25-17(13-2-4-14(5-3-13)27-9-7-21-12-27)24-16-18(25)22-11-23-19(16)30-15-6-8-26(10-15)20(28)29/h2-5,7,9,11-12,15H,6,8,10H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyKJNVUBURCDCGGN-HNNXBMFYSA-N
MW405.42 g/mol
LogP2.35
Rot. Bonds4

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

(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 118556951) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID118556951
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C20H19N7O3/c1-25-17(13-2-4-14(5-3-13)27-9-7-21-12-27)24-16-18(25)22-11-23-19(16)30-15-6-8-26(10-15)20(28)29/h2-5,7,9,11-12,15H,6,8,10H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyKJNVUBURCDCGGN-HNNXBMFYSA-N
XLogP2.35
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 90166416
3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309565
2-tert-butyl-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 90158769
3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
CID 135309552
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
CID 144626843
1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118556906

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 118556951) is (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is Cn1c(-c2ccc(-n3ccnc3)cc2)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21.
What is the InChIKey of (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is KJNVUBURCDCGGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-25-17(13-2-4-14(5-3-13)27-9-7-21-12-27)24-16-18(25)22-11-23-19(16)30-15-6-8-26(10-15)20(28)29/h2-5,7,9,11-12,15H,6,8,10H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 405.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).