2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride

C17H25Cl3N6O — CID 119947504

IUPAC2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccccc1C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6O.3ClH/c18-15-5-2-1-4-14(15)16(24)19-8-9-22-10-12-23(13-11-22)17-20-6-3-7-21-17;;;/h1-7H,8-13,18H2,(H,19,24);3*1H
InChIKeySINJIPNYYCYPEG-UHFFFAOYSA-N
MW435.79 g/mol
LogP1.88
Rot. Bonds5

About 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride

2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride (PubChem CID 119947504) has the molecular formula C17H25Cl3N6O and a molecular weight of 435.79 g/mol. Its IUPAC name is 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
PubChem CID119947504
Molecular FormulaC17H25Cl3N6O
Molecular Weight435.79 g/mol
Exact Mass434.12
IUPAC Name2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccccc1C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6O.3ClH/c18-15-5-2-1-4-14(15)16(24)19-8-9-22-10-12-23(13-11-22)17-20-6-3-7-21-17;;;/h1-7H,8-13,18H2,(H,19,24);3*1H
InChIKeySINJIPNYYCYPEG-UHFFFAOYSA-N
XLogP1.88
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
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2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
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3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
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3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride?
The IUPAC name of 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride (CID 119947504) is 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride.
What is the SMILES notation for 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride?
The canonical SMILES for 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride is Cl.Cl.Cl.Nc1ccccc1C(=O)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride?
The InChIKey is SINJIPNYYCYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.3ClH/c18-15-5-2-1-4-14(15)16(24)19-8-9-22-10-12-23(13-11-22)17-20-6-3-7-21-17;;;/h1-7H,8-13,18H2,(H,19,24);3*1H.
What are the key properties of 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride?
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride has a molecular weight of 435.79 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride is sourced from PubChem (CID 119947504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).