1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid

C51H50FN9O4 — CID 171068346

About 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 171068346) has the molecular formula C51H50FN9O4 and a molecular weight of 872.02 g/mol. Its IUPAC name is 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 171068346
• Molecular Formula: C51H50FN9O4
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.40
• IUPAC Name: 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nc(-c2cccc(C3(C(=O)O)CC3)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
• InChI: InChI=1S/C51H50FN9O4/c1-31-43-46(56-44(55-31)34-7-5-8-36(26-34)51(19-20-51)48(63)64)61(38-16-22-57(23-17-38)30-50(2,3)4)49(65)60(43)37-14-12-33(13-15-37)47(62)58-24-18-39-40-9-6-21-54-45(40)59(42(39)29-58)28-35-11-10-32(27-53)25-41(35)52/h5-15,21,25-26,38H,16-20,22-24,28-30H2,1-4H3,(H,63,64)
• InChIKey: OJFXSOYCMCLOKX-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 155.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 171068346) is 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1nc(-c2cccc(C3(C(=O)O)CC3)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.

What is the InChIKey of 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is OJFXSOYCMCLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50FN9O4/c1-31-43-46(56-44(55-31)34-7-5-8-36(26-34)51(19-20-51)48(63)64)61(38-16-22-57(23-17-38)30-50(2,3)4)49(65)60(43)37-14-12-33(13-15-37)47(62)58-24-18-39-40-9-6-21-54-45(40)59(42(39)29-58)28-35-11-10-32(27-53)25-41(35)52/h5-15,21,25-26,38H,16-20,22-24,28-30H2,1-4H3,(H,63,64).

What are the key properties of 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 872.02 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[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]-6-methyl-8-oxopurin-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171068346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).