2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile

C20H19N9O — CID 176845877

About 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile

2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile (PubChem CID 176845877) has the molecular formula C20H19N9O and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
• PubChem CID: 176845877
• Molecular Formula: C20H19N9O
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.17
• IUPAC Name: 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC(CC#N)(C1)C3)c(=O)n2C
• InChI: InChI=1S/C20H19N9O/c1-12-5-15-23-11-24-28(15)7-13(12)25-17-22-6-14-16(26-17)29(18(30)27(14)2)20-8-19(9-20,10-20)3-4-21/h5-7,11H,3,8-10H2,1-2H3,(H,22,25,26)
• InChIKey: QXILYQTXHFZFST-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 118.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile?

The IUPAC name of 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile (CID 176845877) is 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile.

What is the SMILES notation for 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile?

The canonical SMILES for 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC(CC#N)(C1)C3)c(=O)n2C.

What is the InChIKey of 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile?

The InChIKey is QXILYQTXHFZFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O/c1-12-5-15-23-11-24-28(15)7-13(12)25-17-22-6-14-16(26-17)29(18(30)27(14)2)20-8-19(9-20,10-20)3-4-21/h5-7,11H,3,8-10H2,1-2H3,(H,22,25,26).

What are the key properties of 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile?

2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile has a molecular weight of 401.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile is sourced from PubChem (CID 176845877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).