(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone

C22H26N8O3 — CID 90166421

IUPAC(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nc(C)oc5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H26N8O3/c1-6-30-12(2)16(9-25-30)19-27-18-20(28(19)5)23-11-24-21(18)33-15-7-8-29(10-15)22(31)17-13(3)32-14(4)26-17/h9,11,15H,6-8,10H2,1-5H3/t15-/m0/s1
InChIKeyMWEUBUSCQKIUNF-HNNXBMFYSA-N
MW450.50 g/mol
LogP2.45
Rot. Bonds5

About (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone

(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166421) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166421
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nc(C)oc5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H26N8O3/c1-6-30-12(2)16(9-25-30)19-27-18-20(28(19)5)23-11-24-21(18)33-15-7-8-29(10-15)22(31)17-13(3)32-14(4)26-17/h9,11,15H,6-8,10H2,1-5H3/t15-/m0/s1
InChIKeyMWEUBUSCQKIUNF-HNNXBMFYSA-N
XLogP2.45
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166421) is (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nc(C)oc5C)C4)ncnc3n2C)c1C.
What is the InChIKey of (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is MWEUBUSCQKIUNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-6-30-12(2)16(9-25-30)19-27-18-20(28(19)5)23-11-24-21(18)33-15-7-8-29(10-15)22(31)17-13(3)32-14(4)26-17/h9,11,15H,6-8,10H2,1-5H3/t15-/m0/s1.
What are the key properties of (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
(2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,3-oxazol-4-yl)-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).