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

C21H24FN7O2 — CID 90166698

IUPACcyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3CF)ncnc21
InChIInChI=1S/C21H24FN7O2/c1-3-29-18(15-7-23-12(2)24-8-15)27-17-19(29)25-11-26-20(17)31-16-10-28(9-14(16)6-22)21(30)13-4-5-13/h7-8,11,13-14,16H,3-6,9-10H2,1-2H3
InChIKeyKMFGXTARPBGMIM-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.20
Rot. Bonds6

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

cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 90166698) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID90166698
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Namecyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3CF)ncnc21
InChIInChI=1S/C21H24FN7O2/c1-3-29-18(15-7-23-12(2)24-8-15)27-17-19(29)25-11-26-20(17)31-16-10-28(9-14(16)6-22)21(30)13-4-5-13/h7-8,11,13-14,16H,3-6,9-10H2,1-2H3
InChIKeyKMFGXTARPBGMIM-UHFFFAOYSA-N
XLogP2.20
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.20
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
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-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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone (CID 90166698) is cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3CF)ncnc21.
What is the InChIKey of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KMFGXTARPBGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-3-29-18(15-7-23-12(2)24-8-15)27-17-19(29)25-11-26-20(17)31-16-10-28(9-14(16)6-22)21(30)13-4-5-13/h7-8,11,13-14,16H,3-6,9-10H2,1-2H3.
What are the key properties of cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-4-(fluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 425.47 g/mol, XLogP of 2.20, 6 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-(fluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).