cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone

C20H22FN7O2 — CID 90158249

IUPACcyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3F)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-3-28-17(13-6-22-11(2)23-7-13)26-16-18(28)24-10-25-19(16)30-15-9-27(8-14(15)21)20(29)12-4-5-12/h6-7,10,12,14-15H,3-5,8-9H2,1-2H3
InChIKeyYYFMBLFGZRGPNE-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.95
Rot. Bonds5

About cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone

cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 90158249) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone
PubChem CID90158249
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Namecyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3F)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-3-28-17(13-6-22-11(2)23-7-13)26-16-18(28)24-10-25-19(16)30-15-9-27(8-14(15)21)20(29)12-4-5-12/h6-7,10,12,14-15H,3-5,8-9H2,1-2H3
InChIKeyYYFMBLFGZRGPNE-UHFFFAOYSA-N
XLogP1.95
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone (CID 90158249) is cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3F)ncnc21.
What is the InChIKey of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone?
The InChIKey is YYFMBLFGZRGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-3-28-17(13-6-22-11(2)23-7-13)26-16-18(28)24-10-25-19(16)30-15-9-27(8-14(15)21)20(29)12-4-5-12/h6-7,10,12,14-15H,3-5,8-9H2,1-2H3.
What are the key properties of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone?
cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).