7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C17H22N8O — CID 162638153

IUPAC7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCn1cnc2nc(N3CCc4nc(C5CCOCC5)nn4CC3)ncc21
InChIInChI=1S/C17H22N8O/c1-23-11-19-16-13(23)10-18-17(21-16)24-5-2-14-20-15(22-25(14)7-6-24)12-3-8-26-9-4-12/h10-12H,2-9H2,1H3
InChIKeyKRYWMDWSHCPEST-UHFFFAOYSA-N
MW354.42 g/mol
LogP0.91
Rot. Bonds2

About 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162638153) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162638153
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCn1cnc2nc(N3CCc4nc(C5CCOCC5)nn4CC3)ncc21
InChIInChI=1S/C17H22N8O/c1-23-11-19-16-13(23)10-18-17(21-16)24-5-2-14-20-15(22-25(14)7-6-24)12-3-8-26-9-4-12/h10-12H,2-9H2,1H3
InChIKeyKRYWMDWSHCPEST-UHFFFAOYSA-N
XLogP0.91
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162638153) is 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is Cn1cnc2nc(N3CCc4nc(C5CCOCC5)nn4CC3)ncc21.
What is the InChIKey of 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is KRYWMDWSHCPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-23-11-19-16-13(23)10-18-17(21-16)24-5-2-14-20-15(22-25(14)7-6-24)12-3-8-26-9-4-12/h10-12H,2-9H2,1H3.
What are the key properties of 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 354.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162638153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).