3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride

C14H27Cl3N6O — CID 119901328

IUPAC3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCC(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H24N6O.3ClH/c15-4-3-13(21)16-7-2-8-19-9-11-20(12-10-19)14-17-5-1-6-18-14;;;/h1,5-6H,2-4,7-12,15H2,(H,16,21);3*1H
InChIKeyFXXXVURVKGMLFS-UHFFFAOYSA-N
MW401.77 g/mol
LogP0.72
Rot. Bonds7

About 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride

3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride (PubChem CID 119901328) has the molecular formula C14H27Cl3N6O and a molecular weight of 401.77 g/mol. Its IUPAC name is 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
PubChem CID119901328
Molecular FormulaC14H27Cl3N6O
Molecular Weight401.77 g/mol
Exact Mass400.13
IUPAC Name3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCC(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H24N6O.3ClH/c15-4-3-13(21)16-7-2-8-19-9-11-20(12-10-19)14-17-5-1-6-18-14;;;/h1,5-6H,2-4,7-12,15H2,(H,16,21);3*1H
InChIKeyFXXXVURVKGMLFS-UHFFFAOYSA-N
XLogP0.72
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 46632562
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-ylpropanamide
CID 39540383
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539883
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride?
The IUPAC name of 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride (CID 119901328) is 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride is Cl.Cl.Cl.NCCC(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride?
The InChIKey is FXXXVURVKGMLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O.3ClH/c15-4-3-13(21)16-7-2-8-19-9-11-20(12-10-19)14-17-5-1-6-18-14;;;/h1,5-6H,2-4,7-12,15H2,(H,16,21);3*1H.
What are the key properties of 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride?
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride has a molecular weight of 401.77 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride is sourced from PubChem (CID 119901328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).