4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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

C48H46F4N10O3 — CID 171068393

About 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 171068393) has the molecular formula C48H46F4N10O3 and a molecular weight of 886.95 g/mol. Its IUPAC name is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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: 171068393
• Molecular Formula: C48H46F4N10O3
• Molecular Weight: 886.95 g/mol
• Exact Mass: 886.37
• IUPAC Name: 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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: Cc1cc(OC(F)(F)F)ccc1-c1nc(C)c2c(n1)n(C1CCN(CC(C)(C)C)CC1)c(=O)n2-c1ccc(C(=O)N2CCc3c(n(Cc4ccc(C#N)cc4F)c4ncccc34)C2)nc1
• InChI: InChI=1S/C48H46F4N10O3/c1-28-21-34(65-48(50,51)52)11-12-35(28)42-56-29(2)41-44(57-42)62(32-14-18-58(19-15-32)27-47(3,4)5)46(64)61(41)33-10-13-39(55-24-33)45(63)59-20-16-36-37-7-6-17-54-43(37)60(40(36)26-59)25-31-9-8-30(23-53)22-38(31)49/h6-13,17,21-22,24,32H,14-16,18-20,25-27H2,1-5H3
• InChIKey: JCIXPZQYANTODQ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 139.99 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.95
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 171068393) is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 Cc1cc(OC(F)(F)F)ccc1-c1nc(C)c2c(n1)n(C1CCN(CC(C)(C)C)CC1)c(=O)n2-c1ccc(C(=O)N2CCc3c(n(Cc4ccc(C#N)cc4F)c4ncccc34)C2)nc1.

What is the InChIKey of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 JCIXPZQYANTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F4N10O3/c1-28-21-34(65-48(50,51)52)11-12-35(28)42-56-29(2)41-44(57-42)62(32-14-18-58(19-15-32)27-47(3,4)5)46(64)61(41)33-10-13-39(55-24-33)45(63)59-20-16-36-37-7-6-17-54-43(37)60(40(36)26-59)25-31-9-8-30(23-53)22-38(31)49/h6-13,17,21-22,24,32H,14-16,18-20,25-27H2,1-5H3.

What are the key properties of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 886.95 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-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 171068393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).