4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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

C49H51FN10O3 — CID 171068456

About 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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 171068456) has the molecular formula C49H51FN10O3 and a molecular weight of 847.01 g/mol. Its IUPAC name is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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: 171068456
• Molecular Formula: C49H51FN10O3
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.41
• IUPAC Name: 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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(-c2ccc(C(C)(C)O)cc2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
• InChI: InChI=1S/C49H51FN10O3/c1-30-42-45(55-43(54-30)32-11-13-34(14-12-32)49(5,6)63)60(35-17-21-56(22-18-35)29-48(2,3)4)47(62)59(42)36-15-16-40(53-26-36)46(61)57-23-19-37-38-8-7-20-52-44(38)58(41(37)28-57)27-33-10-9-31(25-51)24-39(33)50/h7-16,20,24,26,35,63H,17-19,21-23,27-29H2,1-6H3
• InChIKey: LPRIQMJSWCSSPN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 150.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
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]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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 171068456) is 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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(-c2ccc(C(C)(C)O)cc2)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-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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 LPRIQMJSWCSSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51FN10O3/c1-30-42-45(55-43(54-30)32-11-13-34(14-12-32)49(5,6)63)60(35-17-21-56(22-18-35)29-48(2,3)4)47(62)59(42)36-15-16-40(53-26-36)46(61)57-23-19-37-38-8-7-20-52-44(38)58(41(37)28-57)27-33-10-9-31(25-51)24-39(33)50/h7-16,20,24,26,35,63H,17-19,21-23,27-29H2,1-6H3.

What are the key properties of 4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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-[4-(2-hydroxypropan-2-yl)phenyl]-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 847.01 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 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]-2-[4-(2-hydroxypropan-2-yl)phenyl]-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 171068456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).