2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile

C33H30N8O — CID 164905669

About 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile

2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile (PubChem CID 164905669) has the molecular formula C33H30N8O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile
• PubChem CID: 164905669
• Molecular Formula: C33H30N8O
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile
• SMILES: Cc1ncc(C#Cc2cccc(C(C)(C)C#N)c2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C33H30N8O/c1-22-27(17-24(18-36-22)13-12-23-8-6-9-25(16-23)33(2,3)19-34)40-31-26(10-7-14-35-31)29-30-32(38-20-37-29)41(21-39-30)28-11-4-5-15-42-28/h6-10,14,16-18,20-21,28H,4-5,11,15H2,1-3H3,(H,35,40)
• InChIKey: WPGDYSUDORBKMN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile (CID 164905669) is 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile is Cc1ncc(C#Cc2cccc(C(C)(C)C#N)c2)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

What is the InChIKey of 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile?

The InChIKey is WPGDYSUDORBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O/c1-22-27(17-24(18-36-22)13-12-23-8-6-9-25(16-23)33(2,3)19-34)40-31-26(10-7-14-35-31)29-30-32(38-20-37-29)41(21-39-30)28-11-4-5-15-42-28/h6-10,14,16-18,20-21,28H,4-5,11,15H2,1-3H3,(H,35,40).

What are the key properties of 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile?

2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile has a molecular weight of 554.66 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile is sourced from PubChem (CID 164905669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).