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

C18H17N5S — CID 9109446

IUPAC4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C18H17N5S/c19-11-14-1-3-15(4-2-14)12-22-6-8-23(9-7-22)17-16-5-10-24-18(16)21-13-20-17/h1-5,10,13H,6-9,12H2
InChIKeyNUDFUMPADOLIHY-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.89
Rot. Bonds3

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

4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 9109446) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID9109446
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C18H17N5S/c19-11-14-1-3-15(4-2-14)12-22-6-8-23(9-7-22)17-16-5-10-24-18(16)21-13-20-17/h1-5,10,13H,6-9,12H2
InChIKeyNUDFUMPADOLIHY-UHFFFAOYSA-N
XLogP2.89
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 86921884
4-fluoro-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile
CID 78847139
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
4-[[4-(9-methylpurin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 154853567
N,N-dimethyl-3-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 78847044
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
4-[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 78898359
2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pentanenitrile
CID 63343858
4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
N-(3-chloro-4-cyanophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847021
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411

Frequently Asked Questions

What is the IUPAC name of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile (CID 9109446) is 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is NUDFUMPADOLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-11-14-1-3-15(4-2-14)12-22-6-8-23(9-7-22)17-16-5-10-24-18(16)21-13-20-17/h1-5,10,13H,6-9,12H2.
What are the key properties of 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile?
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 335.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 9109446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).