methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C14H16N8O2 — CID 86964265

IUPACmethyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCc4ncnn4C3)ncnc21
InChIInChI=1S/C14H16N8O2/c1-24-12(23)6-22-14-10(4-18-22)13(16-7-17-14)20-9-2-3-11-15-8-19-21(11)5-9/h4,7-9H,2-3,5-6H2,1H3,(H,16,17,20)
InChIKeyIIZJEHXPYQQRDU-UHFFFAOYSA-N
MW328.34 g/mol
LogP0.02
Rot. Bonds4

About methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 86964265) has the molecular formula C14H16N8O2 and a molecular weight of 328.34 g/mol. Its IUPAC name is methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID86964265
Molecular FormulaC14H16N8O2
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CCc4ncnn4C3)ncnc21
InChIInChI=1S/C14H16N8O2/c1-24-12(23)6-22-14-10(4-18-22)13(16-7-17-14)20-9-2-3-11-15-8-19-21(11)5-9/h4,7-9H,2-3,5-6H2,1H3,(H,16,17,20)
InChIKeyIIZJEHXPYQQRDU-UHFFFAOYSA-N
XLogP0.02
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 86964265) is methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NC3CCc4ncnn4C3)ncnc21.
What is the InChIKey of methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is IIZJEHXPYQQRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O2/c1-24-12(23)6-22-14-10(4-18-22)13(16-7-17-14)20-9-2-3-11-15-8-19-21(11)5-9/h4,7-9H,2-3,5-6H2,1H3,(H,16,17,20).
What are the key properties of methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 328.34 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 86964265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).