8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one

C20H18N6OS — CID 3234911

IUPAC8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H18N6OS/c27-19-17(16-7-4-12-28-16)23-15-13-22-20(25-10-8-21-9-11-25)24-18(15)26(19)14-5-2-1-3-6-14/h1-7,12-13,21H,8-11H2
InChIKeyJFAXYQNGSPKXMP-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.31
Rot. Bonds3

About 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one

8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234911) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
PubChem CID3234911
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
SMILESO=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H18N6OS/c27-19-17(16-7-4-12-28-16)23-15-13-22-20(25-10-8-21-9-11-25)24-18(15)26(19)14-5-2-1-3-6-14/h1-7,12-13,21H,8-11H2
InChIKeyJFAXYQNGSPKXMP-UHFFFAOYSA-N
XLogP2.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one (CID 3234911) is 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1.
What is the InChIKey of 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
The InChIKey is JFAXYQNGSPKXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c27-19-17(16-7-4-12-28-16)23-15-13-22-20(25-10-8-21-9-11-25)24-18(15)26(19)14-5-2-1-3-6-14/h1-7,12-13,21H,8-11H2.
What are the key properties of 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one?
8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one has a molecular weight of 390.47 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).