6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one

C21H19FN6OS — CID 3233428

IUPAC6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIInChI=1S/C21H19FN6OS/c22-15-5-3-14(4-6-15)18-20(29)28(13-16-2-1-11-30-16)19-17(25-18)12-24-21(26-19)27-9-7-23-8-10-27/h1-6,11-12,23H,7-10,13H2
InChIKeyLKJOGGRYFPTRHH-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.51
Rot. Bonds4

About 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233428) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233428
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESO=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIInChI=1S/C21H19FN6OS/c22-15-5-3-14(4-6-15)18-20(29)28(13-16-2-1-11-30-16)19-17(25-18)12-24-21(26-19)27-9-7-23-8-10-27/h1-6,11-12,23H,7-10,13H2
InChIKeyLKJOGGRYFPTRHH-UHFFFAOYSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233428) is 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one is O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1.
What is the InChIKey of 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is LKJOGGRYFPTRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-15-5-3-14(4-6-15)18-20(29)28(13-16-2-1-11-30-16)19-17(25-18)12-24-21(26-19)27-9-7-23-8-10-27/h1-6,11-12,23H,7-10,13H2.
What are the key properties of 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 422.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).