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

C23H16FN5OS — CID 3234449

IUPAC2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIInChI=1S/C23H16FN5OS/c24-16-10-8-15(9-11-16)20-22(30)29(14-18-7-4-12-31-18)21-19(27-20)13-25-23(28-21)26-17-5-2-1-3-6-17/h1-13H,14H2,(H,25,26,28)
InChIKeyTVRSESIXTBIQCB-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.85
Rot. Bonds5

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

2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3234449) has the molecular formula C23H16FN5OS and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3234449
Molecular FormulaC23H16FN5OS
Molecular Weight429.48 g/mol
Exact Mass429.11
IUPAC Name2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIInChI=1S/C23H16FN5OS/c24-16-10-8-15(9-11-16)20-22(30)29(14-18-7-4-12-31-18)21-19(27-20)13-25-23(28-21)26-17-5-2-1-3-6-17/h1-13H,14H2,(H,25,26,28)
InChIKeyTVRSESIXTBIQCB-UHFFFAOYSA-N
XLogP4.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3234449) is 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is O=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1.
What is the InChIKey of 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is TVRSESIXTBIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5OS/c24-16-10-8-15(9-11-16)20-22(30)29(14-18-7-4-12-31-18)21-19(27-20)13-25-23(28-21)26-17-5-2-1-3-6-17/h1-13H,14H2,(H,25,26,28).
What are the key properties of 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 429.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-(4-fluorophenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3234449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).