[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone

C20H23FN8O2 — CID 90166553

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(F)C4)C3)ncnc21
InChIInChI=1S/C20H23FN8O2/c1-3-29-17(13-6-22-12(2)23-7-13)26-16-18(29)24-11-25-19(16)31-15-4-5-27(10-15)20(30)28-8-14(21)9-28/h6-7,11,14-15H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyKMBFSPJWGGNVFB-HNNXBMFYSA-N
MW426.46 g/mol
LogP1.84
Rot. Bonds4

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 90166553) has the molecular formula C20H23FN8O2 and a molecular weight of 426.46 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID90166553
Molecular FormulaC20H23FN8O2
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(F)C4)C3)ncnc21
InChIInChI=1S/C20H23FN8O2/c1-3-29-17(13-6-22-12(2)23-7-13)26-16-18(29)24-11-25-19(16)31-15-4-5-27(10-15)20(30)28-8-14(21)9-28/h6-7,11,14-15H,3-5,8-10H2,1-2H3/t15-/m0/s1
InChIKeyKMBFSPJWGGNVFB-HNNXBMFYSA-N
XLogP1.84
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone (CID 90166553) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(F)C4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is KMBFSPJWGGNVFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN8O2/c1-3-29-17(13-6-22-12(2)23-7-13)26-16-18(29)24-11-25-19(16)31-15-4-5-27(10-15)20(30)28-8-14(21)9-28/h6-7,11,14-15H,3-5,8-10H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 426.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 90166553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).