2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one

C21H20N6OS — CID 3232811

IUPAC2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C21H20N6OS/c1-25-9-11-26(12-10-25)21-22-14-16-19(24-21)27(15-6-3-2-4-7-15)20(28)18(23-16)17-8-5-13-29-17/h2-8,13-14H,9-12H2,1H3
InChIKeyFIMWGUVCIGQQOJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.66
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one

2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one (PubChem CID 3232811) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one
PubChem CID3232811
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C21H20N6OS/c1-25-9-11-26(12-10-25)21-22-14-16-19(24-21)27(15-6-3-2-4-7-15)20(28)18(23-16)17-8-5-13-29-17/h2-8,13-14H,9-12H2,1H3
InChIKeyFIMWGUVCIGQQOJ-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one (CID 3232811) is 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one is CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one?
The InChIKey is FIMWGUVCIGQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-25-9-11-26(12-10-25)21-22-14-16-19(24-21)27(15-6-3-2-4-7-15)20(28)18(23-16)17-8-5-13-29-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one?
2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one has a molecular weight of 404.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3232811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).