1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C15H19F3N6O — CID 90168747

IUPAC1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(C(F)(F)F)n3CC)C1
InChIInChI=1S/C15H19F3N6O/c1-3-10(25)23-6-5-9(7-23)21-12-11-13(20-8-19-12)24(4-2)14(22-11)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20,21)/t9-/m0/s1
InChIKeyNHQHLZBRLZVTTL-VIFPVBQESA-N
MW356.35 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168747) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168747
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(C(F)(F)F)n3CC)C1
InChIInChI=1S/C15H19F3N6O/c1-3-10(25)23-6-5-9(7-23)21-12-11-13(20-8-19-12)24(4-2)14(22-11)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20,21)/t9-/m0/s1
InChIKeyNHQHLZBRLZVTTL-VIFPVBQESA-N
XLogP2.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 121483567
1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 74763352
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 90168718
azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168630
cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168966
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168896
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168747) is 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(C(F)(F)F)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is NHQHLZBRLZVTTL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-3-10(25)23-6-5-9(7-23)21-12-11-13(20-8-19-12)24(4-2)14(22-11)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,19,20,21)/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 356.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).