2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one

C24H19N5O2S — CID 3233141

IUPAC2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCOc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28)
InChIKeyQJYYAGSJAMRSBB-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.72
Rot. Bonds6

About 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one

2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233141) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233141
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCOc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28)
InChIKeyQJYYAGSJAMRSBB-UHFFFAOYSA-N
XLogP4.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233141) is 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1.
What is the InChIKey of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is QJYYAGSJAMRSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28).
What are the key properties of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 441.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).