[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone

C20H22N8O3 — CID 74767790

IUPAC[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)c5cnco5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H22N8O3/c1-4-28-12(2)14(7-24-28)17-25-16-18(26(17)3)22-10-23-19(16)31-13-5-6-27(9-13)20(29)15-8-21-11-30-15/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyBXOSGAVMRLMWBH-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.84
Rot. Bonds5

About [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 74767790) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID74767790
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)c5cnco5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H22N8O3/c1-4-28-12(2)14(7-24-28)17-25-16-18(26(17)3)22-10-23-19(16)31-13-5-6-27(9-13)20(29)15-8-21-11-30-15/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyBXOSGAVMRLMWBH-UHFFFAOYSA-N
XLogP1.84
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone
CID 118556877
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 90166586
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 74767058
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 74767704
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 74766817
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 90166435
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 90166490
4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 90157952

Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (CID 74767790) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is CCn1ncc(-c2nc3c(OC4CCN(C(=O)c5cnco5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is BXOSGAVMRLMWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-4-28-12(2)14(7-24-28)17-25-16-18(26(17)3)22-10-23-19(16)31-13-5-6-27(9-13)20(29)15-8-21-11-30-15/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 422.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 74767790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).