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

C20H21F2N7O2 — CID 90157324

IUPACcyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3(F)F)ncnc21
InChIInChI=1S/C20H21F2N7O2/c1-3-29-16(13-6-23-11(2)24-7-13)27-15-17(29)25-10-26-18(15)31-14-8-28(9-20(14,21)22)19(30)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3
InChIKeyNPOFANAHVMHDDD-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.25
Rot. Bonds5

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

cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone (PubChem CID 90157324) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone
PubChem CID90157324
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Namecyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3(F)F)ncnc21
InChIInChI=1S/C20H21F2N7O2/c1-3-29-16(13-6-23-11(2)24-7-13)27-15-17(29)25-10-26-18(15)31-14-8-28(9-20(14,21)22)19(30)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3
InChIKeyNPOFANAHVMHDDD-UHFFFAOYSA-N
XLogP2.25
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.25
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
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
[(3S,4S) and (3R,4R)]-tert-butyl 3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}-4-fluoropyrrolidine-1-carboxylate
CID 90158134

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone (CID 90157324) is cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(OC3CN(C(=O)C4CC4)CC3(F)F)ncnc21.
What is the InChIKey of cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone?
The InChIKey is NPOFANAHVMHDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-3-29-16(13-6-23-11(2)24-7-13)27-15-17(29)25-10-26-18(15)31-14-8-28(9-20(14,21)22)19(30)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3.
What are the key properties of cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone?
cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone has a molecular weight of 429.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 90157324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).