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]cyclobutane-1-carboxylic acid

C52H52FN9O4 — CID 171068340

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]cyclobutane-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]cyclobutane-1-carboxylic acid (PubChem CID 171068340) has the molecular formula C52H52FN9O4 and a molecular weight of 886.04 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]cyclobutane-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]cyclobutane-1-carboxylic acid
• PubChem CID: 171068340
• Molecular Formula: C52H52FN9O4
• Molecular Weight: 886.04 g/mol
• Exact Mass: 885.41
• 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]cyclobutane-1-carboxylic acid
• SMILES: Cc1nc(-c2cccc(C3(C(=O)O)CCC3)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/C52H52FN9O4/c1-32-44-47(57-45(56-32)35-8-5-9-37(27-35)52(49(64)65)20-7-21-52)62(39-17-23-58(24-18-39)31-51(2,3)4)50(66)61(44)38-15-13-34(14-16-38)48(63)59-25-19-40-41-10-6-22-55-46(41)60(43(40)30-59)29-36-12-11-33(28-54)26-42(36)53/h5-6,8-16,22,26-27,39H,7,17-21,23-25,29-31H2,1-4H3,(H,64,65)
• InChIKey: STEOHBFZDMAHEM-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 155.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.04
LogP ≤ 5	8.35
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]cyclobutane-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]cyclobutane-1-carboxylic acid (CID 171068340) 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]cyclobutane-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]cyclobutane-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]cyclobutane-1-carboxylic acid is Cc1nc(-c2cccc(C3(C(=O)O)CCC3)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]cyclobutane-1-carboxylic acid?

The InChIKey is STEOHBFZDMAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52FN9O4/c1-32-44-47(57-45(56-32)35-8-5-9-37(27-35)52(49(64)65)20-7-21-52)62(39-17-23-58(24-18-39)31-51(2,3)4)50(66)61(44)38-15-13-34(14-16-38)48(63)59-25-19-40-41-10-6-22-55-46(41)60(43(40)30-59)29-36-12-11-33(28-54)26-42(36)53/h5-6,8-16,22,26-27,39H,7,17-21,23-25,29-31H2,1-4H3,(H,64,65).

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]cyclobutane-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]cyclobutane-1-carboxylic acid has a molecular weight of 886.04 g/mol, XLogP of 8.35, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171068340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).