1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid

C51H51FN10O4 — CID 171068300

About 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid

1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 171068300) has the molecular formula C51H51FN10O4 and a molecular weight of 887.03 g/mol. Its IUPAC name is 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 171068300
• Molecular Formula: C51H51FN10O4
• Molecular Weight: 887.03 g/mol
• Exact Mass: 886.41
• IUPAC Name: 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(-c2nc(C)c3c(n2)n(C2CCN(CC(C)(C)C)CC2)c(=O)n3-c2ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc2)cc1C1(C(=O)O)CC1
• InChI: InChI=1S/C51H51FN10O4/c1-30-8-10-33(24-39(30)51(17-18-51)48(64)65)44-56-31(2)43-46(57-44)62(35-14-20-58(21-15-35)29-50(3,4)5)49(66)61(43)36-12-13-41(55-26-36)47(63)59-22-16-37-38-7-6-19-54-45(38)60(42(37)28-59)27-34-11-9-32(25-53)23-40(34)52/h6-13,19,23-24,26,35H,14-18,20-22,27-29H2,1-5H3,(H,64,65)
• InChIKey: IJOAIUSYCQTTMX-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 168.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.03
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid (CID 171068300) is 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid is Cc1ccc(-c2nc(C)c3c(n2)n(C2CCN(CC(C)(C)C)CC2)c(=O)n3-c2ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc2)cc1C1(C(=O)O)CC1.

What is the InChIKey of 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid?

The InChIKey is IJOAIUSYCQTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51FN10O4/c1-30-8-10-33(24-39(30)51(17-18-51)48(64)65)44-56-31(2)43-46(57-44)62(35-14-20-58(21-15-35)29-50(3,4)5)49(66)61(43)36-12-13-41(55-26-36)47(63)59-22-16-37-38-7-6-19-54-45(38)60(42(37)28-59)27-34-11-9-32(25-53)23-40(34)52/h6-13,19,23-24,26,35H,14-18,20-22,27-29H2,1-5H3,(H,64,65).

What are the key properties of 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid?

1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 887.03 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-2-yl]-2-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171068300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).