3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C29H26FN5O3 — CID 4585553

About 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4585553) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4585553
• Molecular Formula: C29H26FN5O3
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1
• InChI: InChI=1S/C29H26FN5O3/c1-19-16-33(21-12-14-23(15-13-21)38-22-9-4-3-5-10-22)28-31-26-25(34(28)17-19)27(36)35(29(37)32(26)2)18-20-8-6-7-11-24(20)30/h3-15,19H,16-18H2,1-2H3
• InChIKey: WHNBFXKMAKWTRP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4585553) is 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1.

What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is WHNBFXKMAKWTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-19-16-33(21-12-14-23(15-13-21)38-22-9-4-3-5-10-22)28-31-26-25(34(28)17-19)27(36)35(29(37)32(26)2)18-20-8-6-7-11-24(20)30/h3-15,19H,16-18H2,1-2H3.

What are the key properties of 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 511.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4585553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).