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

C25H24FN5O2 — CID 40984122

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

(7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40984122) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40984122
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@H]1CN(c2ccc(F)cc2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C25H24FN5O2/c1-17-15-30(20-12-10-19(26)11-13-20)24-27-22-21(31(24)16-17)23(32)29(25(33)28(22)2)14-6-9-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3/b9-6+/t17-/m0/s1
• InChIKey: XSRNXQCXYQOXSY-NADMHLTPSA-N
• XLogP: 3.54
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40984122) is (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(c2ccc(F)cc2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1.

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

The InChIKey is XSRNXQCXYQOXSY-NADMHLTPSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-17-15-30(20-12-10-19(26)11-13-20)24-27-22-21(31(24)16-17)23(32)29(25(33)28(22)2)14-6-9-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3/b9-6+/t17-/m0/s1.

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

(7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 445.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40984122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).