2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one

C25H21N5O3S — CID 3234952

IUPAC2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIInChI=1S/C25H21N5O3S/c1-32-18-8-3-6-16(12-18)15-30-23-20(28-22(24(30)31)21-10-5-11-34-21)14-26-25(29-23)27-17-7-4-9-19(13-17)33-2/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyZBJBTPRLYOBPFR-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.72
Rot. Bonds7

About 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one

2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234952) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
PubChem CID3234952
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIInChI=1S/C25H21N5O3S/c1-32-18-8-3-6-16(12-18)15-30-23-20(28-22(24(30)31)21-10-5-11-34-21)14-26-25(29-23)27-17-7-4-9-19(13-17)33-2/h3-14H,15H2,1-2H3,(H,26,27,29)
InChIKeyZBJBTPRLYOBPFR-UHFFFAOYSA-N
XLogP4.72
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one (CID 3234952) is 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one is COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1.
What is the InChIKey of 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The InChIKey is ZBJBTPRLYOBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-32-18-8-3-6-16(12-18)15-30-23-20(28-22(24(30)31)21-10-5-11-34-21)14-26-25(29-23)27-17-7-4-9-19(13-17)33-2/h3-14H,15H2,1-2H3,(H,26,27,29).
What are the key properties of 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one has a molecular weight of 471.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).