cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone

C24H27N9O2 — CID 122416948

IUPACcyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@@H]3CC(C(=O)C4CC4)[C@@H](c4nnc(C)o4)C3)ncnc21
InChIInChI=1S/C24H27N9O2/c1-4-33-22(15-9-25-12(2)26-10-15)30-19-21(27-11-28-23(19)33)29-16-7-17(20(34)14-5-6-14)18(8-16)24-32-31-13(3)35-24/h9-11,14,16-18H,4-8H2,1-3H3,(H,27,28,29)/t16-,17?,18+/m1/s1
InChIKeyYFEYXXFENBTINY-BLAYRMRBSA-N
MW473.54 g/mol
LogP3.26
Rot. Bonds7

About cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone

cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone (PubChem CID 122416948) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone
PubChem CID122416948
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Namecyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@@H]3CC(C(=O)C4CC4)[C@@H](c4nnc(C)o4)C3)ncnc21
InChIInChI=1S/C24H27N9O2/c1-4-33-22(15-9-25-12(2)26-10-15)30-19-21(27-11-28-23(19)33)29-16-7-17(20(34)14-5-6-14)18(8-16)24-32-31-13(3)35-24/h9-11,14,16-18H,4-8H2,1-3H3,(H,27,28,29)/t16-,17?,18+/m1/s1
InChIKeyYFEYXXFENBTINY-BLAYRMRBSA-N
XLogP3.26
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
CID 90157873
(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 144626881
cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90168731
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
CID 90158748
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 90168621
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90158416
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
(2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
CID 90168661

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone?
The IUPAC name of cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone (CID 122416948) is cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone.
What is the SMILES notation for cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone?
The canonical SMILES for cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@@H]3CC(C(=O)C4CC4)[C@@H](c4nnc(C)o4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone?
The InChIKey is YFEYXXFENBTINY-BLAYRMRBSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-4-33-22(15-9-25-12(2)26-10-15)30-19-21(27-11-28-23(19)33)29-16-7-17(20(34)14-5-6-14)18(8-16)24-32-31-13(3)35-24/h9-11,14,16-18H,4-8H2,1-3H3,(H,27,28,29)/t16-,17?,18+/m1/s1.
What are the key properties of cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone?
cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone has a molecular weight of 473.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopentyl]methanone is sourced from PubChem (CID 122416948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).