7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione

C22H22FN5O3 — CID 2962702

IUPAC7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(O)c3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C22H22FN5O3/c1-26-19-18(20(30)27(2)22(26)31)28(13-14-8-10-16(23)11-9-14)21(25-19)24-12-17(29)15-6-4-3-5-7-15/h3-11,17,29H,12-13H2,1-2H3,(H,24,25)
InChIKeyCBYZPYLGXCGIHJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.77
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 2962702) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
PubChem CID2962702
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(O)c3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C22H22FN5O3/c1-26-19-18(20(30)27(2)22(26)31)28(13-14-8-10-16(23)11-9-14)21(25-19)24-12-17(29)15-6-4-3-5-7-15/h3-11,17,29H,12-13H2,1-2H3,(H,24,25)
InChIKeyCBYZPYLGXCGIHJ-UHFFFAOYSA-N
XLogP1.77
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione (CID 2962702) is 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCC(O)c3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CBYZPYLGXCGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-26-19-18(20(30)27(2)22(26)31)28(13-14-8-10-16(23)11-9-14)21(25-19)24-12-17(29)15-6-4-3-5-7-15/h3-11,17,29H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 423.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).