3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile

C18H15N7O — CID 3232584

IUPAC3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile
SMILESCCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C18H15N7O/c1-2-21-18-22-11-14-16(24-18)25(8-4-7-19)17(26)15(23-14)13-6-3-5-12(9-13)10-20/h3,5-6,9,11H,2,4,8H2,1H3,(H,21,22,24)
InChIKeyVQVNCPSPZCGTCS-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.07
Rot. Bonds5

About 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile

3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile (PubChem CID 3232584) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile
PubChem CID3232584
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile
SMILESCCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIInChI=1S/C18H15N7O/c1-2-21-18-22-11-14-16(24-18)25(8-4-7-19)17(26)15(23-14)13-6-3-5-12(9-13)10-20/h3,5-6,9,11H,2,4,8H2,1H3,(H,21,22,24)
InChIKeyVQVNCPSPZCGTCS-UHFFFAOYSA-N
XLogP2.07
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile?
The IUPAC name of 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile (CID 3232584) is 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile is CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1.
What is the InChIKey of 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile?
The InChIKey is VQVNCPSPZCGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c1-2-21-18-22-11-14-16(24-18)25(8-4-7-19)17(26)15(23-14)13-6-3-5-12(9-13)10-20/h3,5-6,9,11H,2,4,8H2,1H3,(H,21,22,24).
What are the key properties of 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile?
3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile has a molecular weight of 345.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile is sourced from PubChem (CID 3232584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).