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

C21H29N7O3 — CID 74767137

IUPACtert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O3/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)31-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyZYYBZWUYVSNCBE-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.94
Rot. Bonds4

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

tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767137) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767137
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O3/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)31-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyZYYBZWUYVSNCBE-UHFFFAOYSA-N
XLogP2.94
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
(4S and 4R)-tert-butyl 4-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}-3,3-difluoropyrrolidine-1-carboxylate
CID 90158642
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767137) is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZYYBZWUYVSNCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)30-14-8-9-27(11-14)20(29)31-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).