4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride

C27H34Cl3N5 — CID 3066625

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C27H31N5.3ClH/c1-21-19-26(25(20-28)22(2)30-21)29-13-14-31-15-17-32(18-16-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;;/h3-12,19,27H,13-18H2,1-2H3,(H,29,30);3*1H
InChIKeyRYQAOACXTMNWFD-UHFFFAOYSA-N
MW534.96 g/mol
LogP5.65
Rot. Bonds7

About 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride

4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride (PubChem CID 3066625) has the molecular formula C27H34Cl3N5 and a molecular weight of 534.96 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride
PubChem CID3066625
Molecular FormulaC27H34Cl3N5
Molecular Weight534.96 g/mol
Exact Mass533.19
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C27H31N5.3ClH/c1-21-19-26(25(20-28)22(2)30-21)29-13-14-31-15-17-32(18-16-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;;/h3-12,19,27H,13-18H2,1-2H3,(H,29,30);3*1H
InChIKeyRYQAOACXTMNWFD-UHFFFAOYSA-N
XLogP5.65
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride (CID 3066625) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride is Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c(C)n1.Cl.Cl.Cl.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride?
The InChIKey is RYQAOACXTMNWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5.3ClH/c1-21-19-26(25(20-28)22(2)30-21)29-13-14-31-15-17-32(18-16-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24;;;/h3-12,19,27H,13-18H2,1-2H3,(H,29,30);3*1H.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride?
4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride has a molecular weight of 534.96 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile;trihydrochloride is sourced from PubChem (CID 3066625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).