2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C22H31N7O3 — CID 74767219

IUPAC2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OCC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O3/c1-7-29-14(2)16(10-25-29)18-26-17-19(27(18)6)23-13-24-20(17)32-15-8-9-28(11-15)21(30)31-12-22(3,4)5/h10,13,15H,7-9,11-12H2,1-6H3
InChIKeyAYSPPKGTTGBLNA-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.19
Rot. Bonds5

About 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767219) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767219
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OCC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O3/c1-7-29-14(2)16(10-25-29)18-26-17-19(27(18)6)23-13-24-20(17)32-15-8-9-28(11-15)21(30)31-12-22(3,4)5/h10,13,15H,7-9,11-12H2,1-6H3
InChIKeyAYSPPKGTTGBLNA-UHFFFAOYSA-N
XLogP3.19
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
[(3S,4S) and (3R,4R)]-tert-butyl 3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}-4-fluoropyrrolidine-1-carboxylate
CID 90158134
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(trifluoromethyl)sulfonyl]pyrrol-idin-3-yl}oxy)-9H-purine
CID 90166707
6-({(3S)-1-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}oxy)-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166880
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 118556929
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
9-ethyl-6-{[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxy}-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-9H-purine
CID 90166533

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767219) is 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)OCC(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is AYSPPKGTTGBLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-7-29-14(2)16(10-25-29)18-26-17-19(27(18)6)23-13-24-20(17)32-15-8-9-28(11-15)21(30)31-12-22(3,4)5/h10,13,15H,7-9,11-12H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).