1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H27N7O2 — CID 90159029

IUPAC1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1
InChIInChI=1S/C20H27N7O2/c1-5-16(28)25-9-8-14(11-25)29-20-17-19(21-12-22-20)26(6-2)18(24-17)15-10-23-27(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3
InChIKeyJYZPZLYBEYSKAY-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.43
Rot. Bonds6

About 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90159029) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90159029
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1
InChIInChI=1S/C20H27N7O2/c1-5-16(28)25-9-8-14(11-25)29-20-17-19(21-12-22-20)26(6-2)18(24-17)15-10-23-27(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3
InChIKeyJYZPZLYBEYSKAY-UHFFFAOYSA-N
XLogP2.43
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166439
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(tetrahydrofuran-3-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166532
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166653
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
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
cyclopropyl([(3S,4R) or (3R,4S)]-3-((9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)oxy)-4-(fluoromethyl)pyrrolidin-1-yl)methanone
CID 90166698
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90159029) is 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1.
What is the InChIKey of 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is JYZPZLYBEYSKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-5-16(28)25-9-8-14(11-25)29-20-17-19(21-12-22-20)26(6-2)18(24-17)15-10-23-27(7-3)13(15)4/h10,12,14H,5-9,11H2,1-4H3.
What are the key properties of 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 397.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90159029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).