1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one

C20H26N8O — CID 90168943

IUPAC1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIInChI=1S/C20H26N8O/c1-4-16(29)27-8-6-7-15(11-27)25-18-17-20(24-12-23-18)28(5-2)19(26-17)14-9-21-13(3)22-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyQVBUTBAVPUKLBI-HNNXBMFYSA-N
MW394.48 g/mol
LogP2.42
Rot. Bonds5

About 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one

1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 90168943) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID90168943
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIInChI=1S/C20H26N8O/c1-4-16(29)27-8-6-7-15(11-27)25-18-17-20(24-12-23-18)28(5-2)19(26-17)14-9-21-13(3)22-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyQVBUTBAVPUKLBI-HNNXBMFYSA-N
XLogP2.42
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

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
(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]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
(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
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
[(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-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 74763352
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one (CID 90168943) is 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is QVBUTBAVPUKLBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-4-16(29)27-8-6-7-15(11-27)25-18-17-20(24-12-23-18)28(5-2)19(26-17)14-9-21-13(3)22-10-14/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90168943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).