6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one

C19H15F2N5OS — CID 3233096

IUPAC6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C19H15F2N5OS/c1-2-22-19-23-9-15-17(25-19)26(10-14-4-3-5-28-14)18(27)16(24-15)11-6-12(20)8-13(21)7-11/h3-9H,2,10H2,1H3,(H,22,23,25)
InChIKeyVFRIJSPVUBEKEO-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.67
Rot. Bonds5

About 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233096) has the molecular formula C19H15F2N5OS and a molecular weight of 399.43 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233096
Molecular FormulaC19H15F2N5OS
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIInChI=1S/C19H15F2N5OS/c1-2-22-19-23-9-15-17(25-19)26(10-14-4-3-5-28-14)18(27)16(24-15)11-6-12(20)8-13(21)7-11/h3-9H,2,10H2,1H3,(H,22,23,25)
InChIKeyVFRIJSPVUBEKEO-UHFFFAOYSA-N
XLogP3.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233096) is 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one is CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is VFRIJSPVUBEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5OS/c1-2-22-19-23-9-15-17(25-19)26(10-14-4-3-5-28-14)18(27)16(24-15)11-6-12(20)8-13(21)7-11/h3-9H,2,10H2,1H3,(H,22,23,25).
What are the key properties of 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 399.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).