7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one

C39H33F2N7O4 — CID 171068449

About 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one

7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one (PubChem CID 171068449) has the molecular formula C39H33F2N7O4 and a molecular weight of 701.73 g/mol. Its IUPAC name is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one.

Molecular Properties

• Compound Name: 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
• PubChem CID: 171068449
• Molecular Formula: C39H33F2N7O4
• Molecular Weight: 701.73 g/mol
• Exact Mass: 701.26
• IUPAC Name: 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
• SMILES: COc1ccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C)ncnc32)c(OC)c1
• InChI: InChI=1S/C39H33F2N7O4/c1-23-35-37(44-22-43-23)47(20-26-9-13-29(51-2)18-34(26)52-3)39(50)48(35)28-11-7-24(8-12-28)38(49)45-16-14-30-31-5-4-15-42-36(31)46(33(30)21-45)19-25-6-10-27(40)17-32(25)41/h4-13,15,17-18,22H,14,16,19-21H2,1-3H3
• InChIKey: FTQPUUDQMPBRBD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?

The IUPAC name of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one (CID 171068449) is 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one.

What is the SMILES notation for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?

The canonical SMILES for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one is COc1ccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C)ncnc32)c(OC)c1.

What is the InChIKey of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?

The InChIKey is FTQPUUDQMPBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F2N7O4/c1-23-35-37(44-22-43-23)47(20-26-9-13-29(51-2)18-34(26)52-3)39(50)48(35)28-11-7-24(8-12-28)38(49)45-16-14-30-31-5-4-15-42-36(31)46(33(30)21-45)19-25-6-10-27(40)17-32(25)41/h4-13,15,17-18,22H,14,16,19-21H2,1-3H3.

What are the key properties of 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?

7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one has a molecular weight of 701.73 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one is sourced from PubChem (CID 171068449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).