2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile

C22H23N9O — CID 176919178

About 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile

2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile (PubChem CID 176919178) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile
• PubChem CID: 176919178
• Molecular Formula: C22H23N9O
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.20
• IUPAC Name: 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@@H]1CC(CC#N)C3CC1C3)c(=O)n2C
• InChI: InChI=1S/C22H23N9O/c1-12-5-19-25-11-26-30(19)10-16(12)27-21-24-9-18-20(28-21)31(22(32)29(18)2)17-8-13(3-4-23)14-6-15(17)7-14/h5,9-11,13-15,17H,3,6-8H2,1-2H3,(H,24,27,28)/t13?,14?,15?,17-/m1/s1
• InChIKey: UNDKFEWCWQVTNH-ACSWQBRGSA-N
• XLogP: 2.73
• TPSA: 118.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile?

The IUPAC name of 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile (CID 176919178) is 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile.

What is the SMILES notation for 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile?

The canonical SMILES for 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@@H]1CC(CC#N)C3CC1C3)c(=O)n2C.

What is the InChIKey of 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile?

The InChIKey is UNDKFEWCWQVTNH-ACSWQBRGSA-N. The full InChI is InChI=1S/C22H23N9O/c1-12-5-19-25-11-26-30(19)10-16(12)27-21-24-9-18-20(28-21)31(22(32)29(18)2)17-8-13(3-4-23)14-6-15(17)7-14/h5,9-11,13-15,17H,3,6-8H2,1-2H3,(H,24,27,28)/t13?,14?,15?,17-/m1/s1.

What are the key properties of 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile?

2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile has a molecular weight of 429.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile is sourced from PubChem (CID 176919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).