2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C18H28N6O3 — CID 70781219

IUPAC2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n2nc(CC(=O)N3C[C@@H](CN(C)CCO)[C@@H](CO)C3)nc2n1
InChIInChI=1S/C18H28N6O3/c1-12-6-13(2)24-18(19-12)20-16(21-24)7-17(27)23-9-14(15(10-23)11-26)8-22(3)4-5-25/h6,14-15,25-26H,4-5,7-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOXUQOWYMALJFHD-HUUCEWRRSA-N
MW376.46 g/mol
LogP-0.73
Rot. Bonds7

About 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70781219) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID70781219
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n2nc(CC(=O)N3C[C@@H](CN(C)CCO)[C@@H](CO)C3)nc2n1
InChIInChI=1S/C18H28N6O3/c1-12-6-13(2)24-18(19-12)20-16(21-24)7-17(27)23-9-14(15(10-23)11-26)8-22(3)4-5-25/h6,14-15,25-26H,4-5,7-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOXUQOWYMALJFHD-HUUCEWRRSA-N
XLogP-0.73
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94030160
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
CID 94030161
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119492867
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701
1-[4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55759680
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 110893825
2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70783404
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
N-(2-adamantyl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methylacetamide
CID 86998284
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
N-[(2S)-butan-2-yl]-N-butyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 95322433

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 70781219) is 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1cc(C)n2nc(CC(=O)N3C[C@@H](CN(C)CCO)[C@@H](CO)C3)nc2n1.
What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OXUQOWYMALJFHD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-12-6-13(2)24-18(19-12)20-16(21-24)7-17(27)23-9-14(15(10-23)11-26)8-22(3)4-5-25/h6,14-15,25-26H,4-5,7-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70781219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).