(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C25H26FN5O2 — CID 40955403

About (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40955403) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40955403
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1
• InChI: InChI=1S/C25H26FN5O2/c1-15-9-16(2)11-19(10-15)29-12-17(3)13-30-21-22(27-24(29)30)28(4)25(33)31(23(21)32)14-18-7-5-6-8-20(18)26/h5-11,17H,12-14H2,1-4H3/t17-/m1/s1
• InChIKey: ZBUARFSPPZLQOP-QGZVFWFLSA-N
• XLogP: 3.49
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40955403) is (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1.

What is the InChIKey of (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is ZBUARFSPPZLQOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-15-9-16(2)11-19(10-15)29-12-17(3)13-30-21-22(27-24(29)30)28(4)25(33)31(23(21)32)14-18-7-5-6-8-20(18)26/h5-11,17H,12-14H2,1-4H3/t17-/m1/s1.

What are the key properties of (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 447.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40955403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).