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

C21H24F2N8O2 — CID 90166880

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C21H24F2N8O2/c1-3-31-17(14-8-24-13(2)25-9-14)28-16-18(31)26-12-27-19(16)33-15-4-6-29(10-15)20(32)30-7-5-21(22,23)11-30/h8-9,12,15H,3-7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyXSRJRESMSYHQPL-HNNXBMFYSA-N
MW458.47 g/mol
LogP2.53
Rot. Bonds4

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

(3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166880) has the molecular formula C21H24F2N8O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166880
Molecular FormulaC21H24F2N8O2
Molecular Weight458.47 g/mol
Exact Mass458.20
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC(F)(F)C4)C3)ncnc21
InChIInChI=1S/C21H24F2N8O2/c1-3-31-17(14-8-24-13(2)25-9-14)28-16-18(31)26-12-27-19(16)33-15-4-6-29(10-15)20(32)30-7-5-21(22,23)11-30/h8-9,12,15H,3-7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyXSRJRESMSYHQPL-HNNXBMFYSA-N
XLogP2.53
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
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
9-ethyl-8-(2-methylpyrimidin-5-yl)-6-{[(3S)-1-(1,3-oxazol-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166855
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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166880) is (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CCC(F)(F)C4)C3)ncnc21.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is XSRJRESMSYHQPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N8O2/c1-3-31-17(14-8-24-13(2)25-9-14)28-16-18(31)26-12-27-19(16)33-15-4-6-29(10-15)20(32)30-7-5-21(22,23)11-30/h8-9,12,15H,3-7,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 458.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).