6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one

C21H17ClFN5O — CID 3234121

IUPAC6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H17ClFN5O/c1-2-24-21-25-11-17-19(27-21)28(12-13-3-9-16(23)10-4-13)20(29)18(26-17)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,24,25,27)
InChIKeyKSKSWFATSGKSET-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.13
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one

6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one (PubChem CID 3234121) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
PubChem CID3234121
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
SMILESCCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H17ClFN5O/c1-2-24-21-25-11-17-19(27-21)28(12-13-3-9-16(23)10-4-13)20(29)18(26-17)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,24,25,27)
InChIKeyKSKSWFATSGKSET-UHFFFAOYSA-N
XLogP4.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one (CID 3234121) is 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one is CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one?
The InChIKey is KSKSWFATSGKSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-2-24-21-25-11-17-19(27-21)28(12-13-3-9-16(23)10-4-13)20(29)18(26-17)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,24,25,27).
What are the key properties of 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one?
6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one has a molecular weight of 409.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one is sourced from PubChem (CID 3234121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).