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

C25H21N5OS — CID 3233709

IUPAC2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIInChI=1S/C25H21N5OS/c31-24-21(14-13-18-8-3-1-4-9-18)28-22-16-26-25(27-19-10-5-2-6-11-19)29-23(22)30(24)17-20-12-7-15-32-20/h1-12,15-16H,13-14,17H2,(H,26,27,29)
InChIKeySQDWPECWDPCLOU-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.83
Rot. Bonds7

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

2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233709) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233709
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIInChI=1S/C25H21N5OS/c31-24-21(14-13-18-8-3-1-4-9-18)28-22-16-26-25(27-19-10-5-2-6-11-19)29-23(22)30(24)17-20-12-7-15-32-20/h1-12,15-16H,13-14,17H2,(H,26,27,29)
InChIKeySQDWPECWDPCLOU-UHFFFAOYSA-N
XLogP4.83
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233709) is 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is O=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1.
What is the InChIKey of 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is SQDWPECWDPCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c31-24-21(14-13-18-8-3-1-4-9-18)28-22-16-26-25(27-19-10-5-2-6-11-19)29-23(22)30(24)17-20-12-7-15-32-20/h1-12,15-16H,13-14,17H2,(H,26,27,29).
What are the key properties of 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 439.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).