Etrumadenant
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
Molecular Identity
Etrumadenant
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID: 135242184
2D Structure
Properties
C23H22N8O
Molecular Formula
426.50
Molecular Weight
g/mol
426.1917
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
139
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
680
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#NIsomeric SMILES
SMILES: CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#NSynonyms(20)
AB928Etrumadenant3-(2-Amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrileAB-928Etrumadenant [USAN]3-[2-Amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrileW0ZE0NT8IFUNII-W0ZE0NT8IFETRUMADENANT [INN]ETRUMADENANT [WHO-DD]3-[2-amino-6-(1-{[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidin-4-yl]-2-methylbenzonitrileBenzonitrile, 3-[2-amino-6-[1-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-1H-1,2,3-triazol-4-yl]-4-pyrimidinyl]-2-methyl-3-(2-amino-6-(1-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)triazol-4-yl)pyrimidin-4-yl)-2-methylbenzonitrileBenzonitrile, 3-(2-amino-6-(1-((6-(1-hydroxy-1-methylethyl)-2-pyridinyl)methyl)-1H-1,2,3-triazol-4-yl)-4-pyrimidinyl)-2-methyl-RefChem:139303
Data from PubChem (NCBI)
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