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

C20H22FN7O2 — CID 90158059

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4F)C3)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-3-28-17(12-7-22-11(2)23-8-12)26-16-18(28)24-10-25-19(16)30-13-4-5-27(9-13)20(29)14-6-15(14)21/h7-8,10,13-15H,3-6,9H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyRGQPUBJKTHSUSK-NFOMZHRRSA-N
MW411.44 g/mol
LogP1.95
Rot. Bonds5

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

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone (PubChem CID 90158059) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone
PubChem CID90158059
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4F)C3)ncnc21
InChIInChI=1S/C20H22FN7O2/c1-3-28-17(12-7-22-11(2)23-8-12)26-16-18(28)24-10-25-19(16)30-13-4-5-27(9-13)20(29)14-6-15(14)21/h7-8,10,13-15H,3-6,9H2,1-2H3/t13-,14?,15?/m0/s1
InChIKeyRGQPUBJKTHSUSK-NFOMZHRRSA-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 [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone (CID 90158059) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4F)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone?
The InChIKey is RGQPUBJKTHSUSK-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-3-28-17(12-7-22-11(2)23-8-12)26-16-18(28)24-10-25-19(16)30-13-4-5-27(9-13)20(29)14-6-15(14)21/h7-8,10,13-15H,3-6,9H2,1-2H3/t13-,14?,15?/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)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 [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(2-fluorocyclopropyl)methanone is sourced from PubChem (CID 90158059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).