methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate

C20H20N8O3 — CID 71666763

IUPACmethyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1
InChIInChI=1S/C20H20N8O3/c1-30-19(29)13-2-4-16(5-3-13)28-18-17(25-26-28)11-21-20(24-18)23-14-10-22-27(12-14)15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H,21,23,24)
InChIKeyXEBSFKFDTIWUAK-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate

methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate (PubChem CID 71666763) has the molecular formula C20H20N8O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
PubChem CID71666763
Molecular FormulaC20H20N8O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namemethyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1
InChIInChI=1S/C20H20N8O3/c1-30-19(29)13-2-4-16(5-3-13)28-18-17(25-26-28)11-21-20(24-18)23-14-10-22-27(12-14)15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H,21,23,24)
InChIKeyXEBSFKFDTIWUAK-UHFFFAOYSA-N
XLogP2.29
TPSA121.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate (CID 71666763) is methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate is COC(=O)c1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1.
What is the InChIKey of methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The InChIKey is XEBSFKFDTIWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O3/c1-30-19(29)13-2-4-16(5-3-13)28-18-17(25-26-28)11-21-20(24-18)23-14-10-22-27(12-14)15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H,21,23,24).
What are the key properties of methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate has a molecular weight of 420.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-(oxan-4-yl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 71666763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).