4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen

C24H23F3N8O — CID 164905838

About 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen

4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen (PubChem CID 164905838) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen
• PubChem CID: 164905838
• Molecular Formula: C24H23F3N8O
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.19
• IUPAC Name: 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen
• SMILES: Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H17F3N8O.3H2/c1-13-4-5-14(23(36)34-15-6-8-28-18(10-15)24(25,26)27)9-17(13)35-21-16(3-2-7-29-21)19-20-22(32-11-30-19)33-12-31-20;;;/h2-12H,1H3,(H,29,35)(H,28,34,36)(H,30,31,32,33);3*1H
• InChIKey: VJJAYFSKUYIXSL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen?

The IUPAC name of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen (CID 164905838) is 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen.

What is the SMILES notation for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen?

The canonical SMILES for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen is Cc1ccc(C(=O)Nc2ccnc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.[H][H].[H][H].[H][H].

What is the InChIKey of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen?

The InChIKey is VJJAYFSKUYIXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N8O.3H2/c1-13-4-5-14(23(36)34-15-6-8-28-18(10-15)24(25,26)27)9-17(13)35-21-16(3-2-7-29-21)19-20-22(32-11-30-19)33-12-31-20;;;/h2-12H,1H3,(H,29,35)(H,28,34,36)(H,30,31,32,33);3*1H.

What are the key properties of 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen?

4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen has a molecular weight of 496.50 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide;molecular hydrogen is sourced from PubChem (CID 164905838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).