4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile

C19H19N5OS — CID 86921884

IUPAC4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C19H19N5OS/c20-13-15-1-3-16(4-2-15)25-11-10-23-6-8-24(9-7-23)18-17-5-12-26-19(17)22-14-21-18/h1-5,12,14H,6-11H2
InChIKeyGFSAMXJHFKATBG-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile

4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 86921884) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID86921884
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C19H19N5OS/c20-13-15-1-3-16(4-2-15)25-11-10-23-6-8-24(9-7-23)18-17-5-12-26-19(17)22-14-21-18/h1-5,12,14H,6-11H2
InChIKeyGFSAMXJHFKATBG-UHFFFAOYSA-N
XLogP2.76
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 9109446
4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 78847139
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 163343513
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 18133063
2-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36634426
N-(methylcarbamoyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86931052
N-(4-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78846993
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pentanenitrile
CID 63343858

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile (CID 86921884) is 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is GFSAMXJHFKATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c20-13-15-1-3-16(4-2-15)25-11-10-23-6-8-24(9-7-23)18-17-5-12-26-19(17)22-14-21-18/h1-5,12,14H,6-11H2.
What are the key properties of 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile?
4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 365.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 86921884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).