3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile

C18H19N7OS — CID 3232700

IUPAC3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
SMILESCN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1
InChIInChI=1S/C18H19N7OS/c1-23-7-9-24(10-8-23)18-20-12-13-16(22-18)25(6-3-5-19)17(26)15(21-13)14-4-2-11-27-14/h2,4,11-12H,3,6-10H2,1H3
InChIKeyGEKPMVDOUWQWJY-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.58
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile

3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile (PubChem CID 3232700) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
PubChem CID3232700
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile
SMILESCN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1
InChIInChI=1S/C18H19N7OS/c1-23-7-9-24(10-8-23)18-20-12-13-16(22-18)25(6-3-5-19)17(26)15(21-13)14-4-2-11-27-14/h2,4,11-12H,3,6-10H2,1H3
InChIKeyGEKPMVDOUWQWJY-UHFFFAOYSA-N
XLogP1.58
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile (CID 3232700) is 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile is CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
The InChIKey is GEKPMVDOUWQWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-23-7-9-24(10-8-23)18-20-12-13-16(22-18)25(6-3-5-19)17(26)15(21-13)14-4-2-11-27-14/h2,4,11-12H,3,6-10H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile?
3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile has a molecular weight of 381.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-7-oxo-6-thiophen-2-ylpteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).