7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid

C48H44F4N10O5 — CID 171068321

About 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid

7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid (PubChem CID 171068321) has the molecular formula C48H44F4N10O5 and a molecular weight of 916.94 g/mol. Its IUPAC name is 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid
• PubChem CID: 171068321
• Molecular Formula: C48H44F4N10O5
• Molecular Weight: 916.94 g/mol
• Exact Mass: 916.34
• IUPAC Name: 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid
• SMILES: CC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)cc3)c3c(C(=O)O)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)CC1
• InChI: InChI=1S/C48H44F4N10O5/c1-47(2,3)27-58-20-16-33(17-21-58)62-42-40(39(44(64)65)56-45(57-42)55-31-10-14-34(15-11-31)67-48(50,51)52)61(46(62)66)32-12-8-29(9-13-32)43(63)59-22-18-35-36-5-4-19-54-41(36)60(38(35)26-59)25-30-7-6-28(24-53)23-37(30)49/h4-15,19,23,33H,16-18,20-22,25-27H2,1-3H3,(H,64,65)(H,55,56,57)
• InChIKey: ZGWPBSKZYYFSIS-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 176.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.94
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?

The IUPAC name of 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid (CID 171068321) is 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid.

What is the SMILES notation for 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?

The canonical SMILES for 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid is CC(C)(C)CN1CCC(n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)cc3)c3c(C(=O)O)nc(Nc4ccc(OC(F)(F)F)cc4)nc32)CC1.

What is the InChIKey of 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?

The InChIKey is ZGWPBSKZYYFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F4N10O5/c1-47(2,3)27-58-20-16-33(17-21-58)62-42-40(39(44(64)65)56-45(57-42)55-31-10-14-34(15-11-31)67-48(50,51)52)61(46(62)66)32-12-8-29(9-13-32)43(63)59-22-18-35-36-5-4-19-54-41(36)60(38(35)26-59)25-30-7-6-28(24-53)23-37(30)49/h4-15,19,23,33H,16-18,20-22,25-27H2,1-3H3,(H,64,65)(H,55,56,57).

What are the key properties of 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid?

7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid has a molecular weight of 916.94 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-8-oxo-2-[4-(trifluoromethoxy)anilino]purine-6-carboxylic acid is sourced from PubChem (CID 171068321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).