6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one

C21H18F2N6OS — CID 3235405

IUPAC6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIInChI=1S/C21H18F2N6OS/c22-14-8-13(9-15(23)10-14)18-20(30)29(12-16-2-1-7-31-16)19-17(26-18)11-25-21(27-19)28-5-3-24-4-6-28/h1-2,7-11,24H,3-6,12H2
InChIKeyRUJBKZIRPDMNBA-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.65
Rot. Bonds4

About 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3235405) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3235405
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIInChI=1S/C21H18F2N6OS/c22-14-8-13(9-15(23)10-14)18-20(30)29(12-16-2-1-7-31-16)19-17(26-18)11-25-21(27-19)28-5-3-24-4-6-28/h1-2,7-11,24H,3-6,12H2
InChIKeyRUJBKZIRPDMNBA-UHFFFAOYSA-N
XLogP2.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3235405) is 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one is O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is RUJBKZIRPDMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c22-14-8-13(9-15(23)10-14)18-20(30)29(12-16-2-1-7-31-16)19-17(26-18)11-25-21(27-19)28-5-3-24-4-6-28/h1-2,7-11,24H,3-6,12H2.
What are the key properties of 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 440.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3235405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).