9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one

C22H23ClN8O — CID 167255418

About 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one

9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one (PubChem CID 167255418) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one.

Molecular Properties

• Compound Name: 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
• PubChem CID: 167255418
• Molecular Formula: C22H23ClN8O
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.17
• IUPAC Name: 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
• SMILES: Cn1c(=O)n(C23CC4CC(CC(C4)C2)C3)c2nc(Nc3cn4ncnc4cc3Cl)ncc21
• InChI: InChI=1S/C22H23ClN8O/c1-29-17-9-24-20(27-16-10-30-18(5-15(16)23)25-11-26-30)28-19(17)31(21(29)32)22-6-12-2-13(7-22)4-14(3-12)8-22/h5,9-14H,2-4,6-8H2,1H3,(H,24,27,28)
• InChIKey: WJZVSLLDJNXNAI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?

The IUPAC name of 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one (CID 167255418) is 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one.

What is the SMILES notation for 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?

The canonical SMILES for 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one is Cn1c(=O)n(C23CC4CC(CC(C4)C2)C3)c2nc(Nc3cn4ncnc4cc3Cl)ncc21.

What is the InChIKey of 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?

The InChIKey is WJZVSLLDJNXNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-29-17-9-24-20(27-16-10-30-18(5-15(16)23)25-11-26-30)28-19(17)31(21(29)32)22-6-12-2-13(7-22)4-14(3-12)8-22/h5,9-14H,2-4,6-8H2,1H3,(H,24,27,28).

What are the key properties of 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?

9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one has a molecular weight of 450.93 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one is sourced from PubChem (CID 167255418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).