4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile

C47H44ClF4N11O3 — CID 171068285

About 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile

4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile (PubChem CID 171068285) has the molecular formula C47H44ClF4N11O3 and a molecular weight of 922.39 g/mol. Its IUPAC name is 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
• PubChem CID: 171068285
• Molecular Formula: C47H44ClF4N11O3
• Molecular Weight: 922.39 g/mol
• Exact Mass: 921.33
• IUPAC Name: 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
• SMILES: Cc1nc(Nc2ccc(OC(F)(F)F)cc2Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
• InChI: InChI=1S/C47H44ClF4N11O3/c1-27-40-42(58-44(56-27)57-37-12-10-32(21-35(37)48)66-47(50,51)52)63(30-13-17-59(18-14-30)26-46(2,3)4)45(65)62(40)31-9-11-38(55-23-31)43(64)60-19-15-33-34-6-5-16-54-41(34)61(39(33)25-60)24-29-8-7-28(22-53)20-36(29)49/h5-12,16,20-21,23,30H,13-15,17-19,24-26H2,1-4H3,(H,56,57,58)
• InChIKey: XJZGYEIYJCSHCC-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 152.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.39
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile (CID 171068285) is 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile is Cc1nc(Nc2ccc(OC(F)(F)F)cc2Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.

What is the InChIKey of 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile?

The InChIKey is XJZGYEIYJCSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44ClF4N11O3/c1-27-40-42(58-44(56-27)57-37-12-10-32(21-35(37)48)66-47(50,51)52)63(30-13-17-59(18-14-30)26-46(2,3)4)45(65)62(40)31-9-11-38(55-23-31)43(64)60-19-15-33-34-6-5-16-54-41(34)61(39(33)25-60)24-29-8-7-28(22-53)20-36(29)49/h5-12,16,20-21,23,30H,13-15,17-19,24-26H2,1-4H3,(H,56,57,58).

What are the key properties of 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile?

4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 922.39 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 171068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).