4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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

C47H49F4N13O2 — CID 171068351

About 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 171068351) has the molecular formula C47H49F4N13O2 and a molecular weight of 903.99 g/mol. Its IUPAC name is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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: 171068351
• Molecular Formula: C47H49F4N13O2
• Molecular Weight: 903.99 g/mol
• Exact Mass: 903.41
• IUPAC Name: 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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: Cc1nn(CC(F)(F)F)c(C)c1Nc1nc(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/C47H49F4N13O2/c1-27-39(29(3)62(58-27)26-47(49,50)51)56-44-55-28(2)40-42(57-44)64(32-13-17-59(18-14-32)25-46(4,5)6)45(66)63(40)33-11-12-37(54-22-33)43(65)60-19-15-34-35-8-7-16-53-41(35)61(38(34)24-60)23-31-10-9-30(21-52)20-36(31)48/h7-12,16,20,22,32H,13-15,17-19,23-26H2,1-6H3,(H,55,56,57)
• InChIKey: AIBBSNZZGJYJTM-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 160.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.99
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 171068351) is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 Cc1nn(CC(F)(F)F)c(C)c1Nc1nc(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]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 AIBBSNZZGJYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F4N13O2/c1-27-39(29(3)62(58-27)26-47(49,50)51)56-44-55-28(2)40-42(57-44)64(32-13-17-59(18-14-32)25-46(4,5)6)45(66)63(40)33-11-12-37(54-22-33)43(65)60-19-15-34-35-8-7-16-53-41(35)61(38(34)24-60)23-31-10-9-30(21-52)20-36(31)48/h7-12,16,20,22,32H,13-15,17-19,23-26H2,1-6H3,(H,55,56,57).

What are the key properties of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 903.99 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-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 171068351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).