tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate

C24H27N7O3 — CID 74767369

IUPACtert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc(-n3cccn3)cc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-13-10-18(14-30)33-22-19-21(25-15-26-22)29(4)20(28-19)16-6-8-17(9-7-16)31-12-5-11-27-31/h5-9,11-12,15,18H,10,13-14H2,1-4H3
InChIKeyLTSOHDVWFRCGMZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767369) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767369
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc(-n3cccn3)cc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-13-10-18(14-30)33-22-19-21(25-15-26-22)29(4)20(28-19)16-6-8-17(9-7-16)31-12-5-11-27-31/h5-9,11-12,15,18H,10,13-14H2,1-4H3
InChIKeyLTSOHDVWFRCGMZ-UHFFFAOYSA-N
XLogP3.60
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
US10399985, Example 46
CID 122693994
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
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
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90158750
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
(S)-1-(3-((9-methyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90166870
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
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 tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767369) is tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate is Cn1c(-c2ccc(-n3cccn3)cc2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is LTSOHDVWFRCGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-13-10-18(14-30)33-22-19-21(25-15-26-22)29(4)20(28-19)16-6-8-17(9-7-16)31-12-5-11-27-31/h5-9,11-12,15,18H,10,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-methyl-8-(4-pyrazol-1-ylphenyl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).