9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one

C19H22FN5O — CID 135588859

IUPAC9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one
SMILESCN1CCC(Cc2nc3c(=O)[nH]cnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN5O/c1-24-8-6-13(7-9-24)10-16-23-17-18(21-12-22-19(17)26)25(16)11-14-2-4-15(20)5-3-14/h2-5,12-13H,6-11H2,1H3,(H,21,22,26)
InChIKeyFBZBIBJDMUIXFU-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.19
Rot. Bonds4

About 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one

9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one (PubChem CID 135588859) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one
PubChem CID135588859
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one
SMILESCN1CCC(Cc2nc3c(=O)[nH]cnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN5O/c1-24-8-6-13(7-9-24)10-16-23-17-18(21-12-22-19(17)26)25(16)11-14-2-4-15(20)5-3-14/h2-5,12-13H,6-11H2,1H3,(H,21,22,26)
InChIKeyFBZBIBJDMUIXFU-UHFFFAOYSA-N
XLogP2.19
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one (CID 135588859) is 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one is CN1CCC(Cc2nc3c(=O)[nH]cnc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one?
The InChIKey is FBZBIBJDMUIXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-24-8-6-13(7-9-24)10-16-23-17-18(21-12-22-19(17)26)25(16)11-14-2-4-15(20)5-3-14/h2-5,12-13H,6-11H2,1H3,(H,21,22,26).
What are the key properties of 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one?
9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one has a molecular weight of 355.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-8-[(1-methylpiperidin-4-yl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135588859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).