4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C16H18ClN7S — CID 155981108

IUPAC4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C16H18ClN7S/c1-23(15-19-9-12(17)10-20-15)13-3-5-24(6-4-13)14-11(7-18)8-21-16(22-14)25-2/h8-10,13H,3-6H2,1-2H3
InChIKeyZHENSIYSSDYKQU-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.62
Rot. Bonds4

About 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 155981108) has the molecular formula C16H18ClN7S and a molecular weight of 375.89 g/mol. Its IUPAC name is 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID155981108
Molecular FormulaC16H18ClN7S
Molecular Weight375.89 g/mol
Exact Mass375.10
IUPAC Name4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C16H18ClN7S/c1-23(15-19-9-12(17)10-20-15)13-3-5-24(6-4-13)14-11(7-18)8-21-16(22-14)25-2/h8-10,13H,3-6H2,1-2H3
InChIKeyZHENSIYSSDYKQU-UHFFFAOYSA-N
XLogP2.62
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 155981108) is 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1.
What is the InChIKey of 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is ZHENSIYSSDYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7S/c1-23(15-19-9-12(17)10-20-15)13-3-5-24(6-4-13)14-11(7-18)8-21-16(22-14)25-2/h8-10,13H,3-6H2,1-2H3.
What are the key properties of 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 375.89 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155981108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).