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

C24H24FN5O3 — CID 41000366

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

(7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41000366) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41000366
• Molecular Formula: C24H24FN5O3
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.19
• IUPAC Name: (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c1
• InChI: InChI=1S/C24H24FN5O3/c1-15-12-28(18-5-4-6-19(11-18)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-7-9-17(25)10-8-16/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1
• InChIKey: QOYBWXUSTBFNHQ-HNNXBMFYSA-N
• XLogP: 2.88
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41000366) is (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c1.

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

The InChIKey is QOYBWXUSTBFNHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15-12-28(18-5-4-6-19(11-18)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-7-9-17(25)10-8-16/h4-11,15H,12-14H2,1-3H3/t15-/m0/s1.

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

(7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41000366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).