cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone

C20H20F3N7O2 — CID 90166468

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H20F3N7O2/c1-2-30-15(12-7-24-19(25-8-12)20(21,22)23)28-14-16(30)26-10-27-17(14)32-13-5-6-29(9-13)18(31)11-3-4-11/h7-8,10-11,13H,2-6,9H2,1H3/t13-/m0/s1
InChIKeyBIBRYXAKJKJADR-ZDUSSCGKSA-N
MW447.42 g/mol
LogP2.71
Rot. Bonds5

About cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166468) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166468
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H20F3N7O2/c1-2-30-15(12-7-24-19(25-8-12)20(21,22)23)28-14-16(30)26-10-27-17(14)32-13-5-6-29(9-13)18(31)11-3-4-11/h7-8,10-11,13H,2-6,9H2,1H3/t13-/m0/s1
InChIKeyBIBRYXAKJKJADR-ZDUSSCGKSA-N
XLogP2.71
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166422
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166439
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(tetrahydrofuran-3-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166532
9-ethyl-6-({(3S)-1-[(3-methoxyazetidin-1-yl)carbonyl]pyrrolidin-3-yl}oxy)-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166542
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166653
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
9-ethyl-6-{[(3S)-1-{[(1S,2S)-or (1R,2R)-2-(fluoromethyl)cyclopropyl] carbonyl}pyrrolidin-3-yl] oxy}-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90166656
(3,3-difluorocyclobutyl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 164618079
cyclobutyl-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 164619876
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 164624280
6-{[1-(cyclopropylcarbonyl)-4,4-difluoropyrrolidin-3-yl]oxy}-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90157324
9-ethyl-6-(((3S)-1-[((1R,2R)-or (1S,2S)-2-fluorocyclopropyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 90158059

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166468) is cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is BIBRYXAKJKJADR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-2-30-15(12-7-24-19(25-8-12)20(21,22)23)28-14-16(30)26-10-27-17(14)32-13-5-6-29(9-13)18(31)11-3-4-11/h7-8,10-11,13H,2-6,9H2,1H3/t13-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-[2-(trifluoromethyl)pyrimidin-5-yl]purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).