cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone

C20H24N8O2 — CID 90158748

IUPACcyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3O)ncnc21
InChIInChI=1S/C20H24N8O2/c1-3-28-18(13-6-21-11(2)22-7-13)26-16-17(23-10-24-19(16)28)25-14-8-27(9-15(14)29)20(30)12-4-5-12/h6-7,10,12,14-15,29H,3-5,8-9H2,1-2H3,(H,23,24,25)
InChIKeyQOYJCOQXBXLINB-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.01
Rot. Bonds5

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

cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 90158748) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID90158748
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Namecyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3O)ncnc21
InChIInChI=1S/C20H24N8O2/c1-3-28-18(13-6-21-11(2)22-7-13)26-16-17(23-10-24-19(16)28)25-14-8-27(9-15(14)29)20(30)12-4-5-12/h6-7,10,12,14-15,29H,3-5,8-9H2,1-2H3,(H,23,24,25)
InChIKeyQOYJCOQXBXLINB-UHFFFAOYSA-N
XLogP1.01
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90158416
cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90168731
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
CID 90157873
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
CID 144626878
[(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
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 144626881
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 123934887
3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid
CID 90159397

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone (CID 90158748) is cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3O)ncnc21.
What is the InChIKey of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is QOYJCOQXBXLINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-3-28-18(13-6-21-11(2)22-7-13)26-16-17(23-10-24-19(16)28)25-14-8-27(9-15(14)29)20(30)12-4-5-12/h6-7,10,12,14-15,29H,3-5,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone?
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 408.47 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).