[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone

C21H26N8O2 — CID 164622721

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-3-29-19(15-8-22-13(2)23-9-15)27-17-18(24-12-25-20(17)29)26-16-4-6-28(10-16)21(30)14-5-7-31-11-14/h8-9,12,14,16H,3-7,10-11H2,1-2H3,(H,24,25,26)/t14?,16-/m0/s1
InChIKeyRZZLAGDYVILJDI-WMCAAGNKSA-N
MW422.49 g/mol
LogP1.66
Rot. Bonds5

About [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 164622721) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID164622721
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-3-29-19(15-8-22-13(2)23-9-15)27-17-18(24-12-25-20(17)29)26-16-4-6-28(10-16)21(30)14-5-7-31-11-14/h8-9,12,14,16H,3-7,10-11H2,1-2H3,(H,24,25,26)/t14?,16-/m0/s1
InChIKeyRZZLAGDYVILJDI-WMCAAGNKSA-N
XLogP1.66
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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]-(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-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168617
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
CID 144626878
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168896
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
CID 90168644
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 123934887
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 74762935
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 90168624

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 164622721) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is RZZLAGDYVILJDI-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-3-29-19(15-8-22-13(2)23-9-15)27-17-18(24-12-25-20(17)29)26-16-4-6-28(10-16)21(30)14-5-7-31-11-14/h8-9,12,14,16H,3-7,10-11H2,1-2H3,(H,24,25,26)/t14?,16-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 164622721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).