8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one

C22H22N6OS — CID 3234407

IUPAC8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIInChI=1S/C22H22N6OS/c29-21-19(18-7-4-14-30-18)25-17-15-24-22(27-12-9-23-10-13-27)26-20(17)28(21)11-8-16-5-2-1-3-6-16/h1-7,14-15,23H,8-13H2
InChIKeyNKAHGXMHSIEYNA-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.57
Rot. Bonds5

About 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one

8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234407) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
PubChem CID3234407
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIInChI=1S/C22H22N6OS/c29-21-19(18-7-4-14-30-18)25-17-15-24-22(27-12-9-23-10-13-27)26-20(17)28(21)11-8-16-5-2-1-3-6-16/h1-7,14-15,23H,8-13H2
InChIKeyNKAHGXMHSIEYNA-UHFFFAOYSA-N
XLogP2.57
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (CID 3234407) is 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1.
What is the InChIKey of 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The InChIKey is NKAHGXMHSIEYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c29-21-19(18-7-4-14-30-18)25-17-15-24-22(27-12-9-23-10-13-27)26-20(17)28(21)11-8-16-5-2-1-3-6-16/h1-7,14-15,23H,8-13H2.
What are the key properties of 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one has a molecular weight of 418.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).