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

C21H23N9O2 — CID 90168624

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cc(C)on4)C3)ncnc21
InChIInChI=1S/C21H23N9O2/c1-4-30-19(14-8-22-13(3)23-9-14)27-17-18(24-11-25-20(17)30)26-15-5-6-29(10-15)21(31)16-7-12(2)32-28-16/h7-9,11,15H,4-6,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKeyWOCIYJJEZNMPGK-HNNXBMFYSA-N
MW433.48 g/mol
LogP2.23
Rot. Bonds5

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

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 90168624) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID90168624
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cc(C)on4)C3)ncnc21
InChIInChI=1S/C21H23N9O2/c1-4-30-19(14-8-22-13(3)23-9-14)27-17-18(24-11-25-20(17)30)26-15-5-6-29(10-15)21(31)16-7-12(2)32-28-16/h7-9,11,15H,4-6,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKeyWOCIYJJEZNMPGK-HNNXBMFYSA-N
XLogP2.23
TPSA127.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[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
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
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
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
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 123934887
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
CID 90168644
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168896
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
[(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

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]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(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) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-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]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cc(C)on4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is WOCIYJJEZNMPGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-4-30-19(14-8-22-13(3)23-9-14)27-17-18(24-11-25-20(17)30)26-15-5-6-29(10-15)21(31)16-7-12(2)32-28-16/h7-9,11,15H,4-6,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 433.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 90168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).