2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone

C23H20N8O — CID 53322860

IUPAC2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIInChI=1S/C23H20N8O/c1-15-7-9-16(10-8-15)19(32)13-30-11-18(27-29-30)12-31-23-20(22(24)25-14-26-23)21(28-31)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H2,24,25,26)
InChIKeyUOINOEXGVIMYLU-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone

2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 53322860) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID53322860
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIInChI=1S/C23H20N8O/c1-15-7-9-16(10-8-15)19(32)13-30-11-18(27-29-30)12-31-23-20(22(24)25-14-26-23)21(28-31)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H2,24,25,26)
InChIKeyUOINOEXGVIMYLU-UHFFFAOYSA-N
XLogP2.91
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone (CID 53322860) is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1.
What is the InChIKey of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is UOINOEXGVIMYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-15-7-9-16(10-8-15)19(32)13-30-11-18(27-29-30)12-31-23-20(22(24)25-14-26-23)21(28-31)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone?
2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 424.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 53322860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).