2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile

C23H27ClN6S — CID 4272581

IUPAC2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile
SMILESCCCc1c(C#N)c(N)nc(SCCCN2CCN(c3cccc(Cl)c3)CC2)c1C#N
InChIInChI=1S/C23H27ClN6S/c1-2-5-19-20(15-25)22(27)28-23(21(19)16-26)31-13-4-8-29-9-11-30(12-10-29)18-7-3-6-17(24)14-18/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,27,28)
InChIKeyPGBXHVMSJFDGEU-UHFFFAOYSA-N
MW455.03 g/mol
LogP4.32
Rot. Bonds8

About 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile

2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile (PubChem CID 4272581) has the molecular formula C23H27ClN6S and a molecular weight of 455.03 g/mol. Its IUPAC name is 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile
PubChem CID4272581
Molecular FormulaC23H27ClN6S
Molecular Weight455.03 g/mol
Exact Mass454.17
IUPAC Name2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile
SMILESCCCc1c(C#N)c(N)nc(SCCCN2CCN(c3cccc(Cl)c3)CC2)c1C#N
InChIInChI=1S/C23H27ClN6S/c1-2-5-19-20(15-25)22(27)28-23(21(19)16-26)31-13-4-8-29-9-11-30(12-10-29)18-7-3-6-17(24)14-18/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,27,28)
InChIKeyPGBXHVMSJFDGEU-UHFFFAOYSA-N
XLogP4.32
TPSA92.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile (CID 4272581) is 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile is CCCc1c(C#N)c(N)nc(SCCCN2CCN(c3cccc(Cl)c3)CC2)c1C#N.
What is the InChIKey of 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile?
The InChIKey is PGBXHVMSJFDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6S/c1-2-5-19-20(15-25)22(27)28-23(21(19)16-26)31-13-4-8-29-9-11-30(12-10-29)18-7-3-6-17(24)14-18/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,27,28).
What are the key properties of 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile?
2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile has a molecular weight of 455.03 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-4-propylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4272581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).