3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile

C17H16N6O2S — CID 3232726

IUPAC3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile
SMILESN#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIInChI=1S/C17H16N6O2S/c18-4-2-5-23-15-12(20-14(16(23)24)13-3-1-10-26-13)11-19-17(21-15)22-6-8-25-9-7-22/h1,3,10-11H,2,5-9H2
InChIKeyKXNXVPWYOJLVER-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.67
Rot. Bonds4

About 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile

3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile (PubChem CID 3232726) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile
PubChem CID3232726
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile
SMILESN#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
InChIInChI=1S/C17H16N6O2S/c18-4-2-5-23-15-12(20-14(16(23)24)13-3-1-10-26-13)11-19-17(21-15)22-6-8-25-9-7-22/h1,3,10-11H,2,5-9H2
InChIKeyKXNXVPWYOJLVER-UHFFFAOYSA-N
XLogP1.67
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile?
The IUPAC name of 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile (CID 3232726) is 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile.
What is the SMILES notation for 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile?
The canonical SMILES for 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile is N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21.
What is the InChIKey of 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile?
The InChIKey is KXNXVPWYOJLVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c18-4-2-5-23-15-12(20-14(16(23)24)13-3-1-10-26-13)11-19-17(21-15)22-6-8-25-9-7-22/h1,3,10-11H,2,5-9H2.
What are the key properties of 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile?
3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile has a molecular weight of 368.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-7-oxo-6-thiophen-2-ylpteridin-8-yl)propanenitrile is sourced from PubChem (CID 3232726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).