(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C24H27N7O3 — CID 74767217

IUPAC(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(C)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O3/c1-5-31-16(3)19(12-27-31)21-28-20-22(29(21)4)25-14-26-23(20)33-18-10-11-30(13-18)24(32)34-17-8-6-15(2)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3
InChIKeyNOOPDZJXKLRNFP-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.52
Rot. Bonds5

About (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767217) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767217
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(C)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O3/c1-5-31-16(3)19(12-27-31)21-28-20-22(29(21)4)25-14-26-23(20)33-18-10-11-30(13-18)24(32)34-17-8-6-15(2)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3
InChIKeyNOOPDZJXKLRNFP-UHFFFAOYSA-N
XLogP3.52
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 137550010
3-[5-(4-Methoxyphenyl)-1-methylpyrazol-4-yl]-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 137660031
5-[7-ethoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 166631766
3-(trifluoromethyl)phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767292
tert-butyl (3S)-3-({8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166410
8-(3-fluoro-4-methoxyphenyl)-9-methyl-5-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166661
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
benzyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767216
phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767218

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767217) is (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(C)cc5)C4)ncnc3n2C)c1C.
What is the InChIKey of (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is NOOPDZJXKLRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-5-31-16(3)19(12-27-31)21-28-20-22(29(21)4)25-14-26-23(20)33-18-10-11-30(13-18)24(32)34-17-8-6-15(2)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3.
What are the key properties of (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
(4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).