8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one

C26H27FN6O — CID 3235181

IUPAC8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C26H27FN6O/c1-31-13-15-32(16-14-31)26-28-17-23-24(30-26)33(18-20-7-10-21(27)11-8-20)25(34)22(29-23)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16,18H2,1H3
InChIKeyKQEUZBSJBDVYHZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.91
Rot. Bonds6

About 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one

8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one (PubChem CID 3235181) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one
PubChem CID3235181
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C26H27FN6O/c1-31-13-15-32(16-14-31)26-28-17-23-24(30-26)33(18-20-7-10-21(27)11-8-20)25(34)22(29-23)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16,18H2,1H3
InChIKeyKQEUZBSJBDVYHZ-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one (CID 3235181) is 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one is CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one?
The InChIKey is KQEUZBSJBDVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-31-13-15-32(16-14-31)26-28-17-23-24(30-26)33(18-20-7-10-21(27)11-8-20)25(34)22(29-23)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16,18H2,1H3.
What are the key properties of 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one?
8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one has a molecular weight of 458.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one is sourced from PubChem (CID 3235181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).