2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one

C22H21N5O2 — CID 3234529

IUPAC2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)c1
InChIInChI=1S/C22H21N5O2/c1-27-20-19(25-18(21(27)28)12-11-15-7-4-3-5-8-15)14-23-22(26-20)24-16-9-6-10-17(13-16)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyWBAISMGWMKRUJY-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.26
Rot. Bonds6

About 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one

2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one (PubChem CID 3234529) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one.

Molecular Properties

Compound Name2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one
PubChem CID3234529
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)c1
InChIInChI=1S/C22H21N5O2/c1-27-20-19(25-18(21(27)28)12-11-15-7-4-3-5-8-15)14-23-22(26-20)24-16-9-6-10-17(13-16)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyWBAISMGWMKRUJY-UHFFFAOYSA-N
XLogP3.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one?
The IUPAC name of 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one (CID 3234529) is 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one.
What is the SMILES notation for 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one?
The canonical SMILES for 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one is COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one?
The InChIKey is WBAISMGWMKRUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27-20-19(25-18(21(27)28)12-11-15-7-4-3-5-8-15)14-23-22(26-20)24-16-9-6-10-17(13-16)29-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one?
2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one has a molecular weight of 387.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-8-methyl-6-(2-phenylethyl)pteridin-7-one is sourced from PubChem (CID 3234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).