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

C17H31Cl3N6O — CID 119901292

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C1CCCNC1
InChIInChI=1S/C17H28N6O.3ClH/c24-16(15-4-1-5-18-14-15)19-8-3-9-22-10-12-23(13-11-22)17-20-6-2-7-21-17;;;/h2,6-7,15,18H,1,3-5,8-14H2,(H,19,24);3*1H
InChIKeyDTHYZSLZNMFVFA-UHFFFAOYSA-N
MW441.84 g/mol
LogP1.37
Rot. Bonds6

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

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride (PubChem CID 119901292) has the molecular formula C17H31Cl3N6O and a molecular weight of 441.84 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
PubChem CID119901292
Molecular FormulaC17H31Cl3N6O
Molecular Weight441.84 g/mol
Exact Mass440.16
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C1CCCNC1
InChIInChI=1S/C17H28N6O.3ClH/c24-16(15-4-1-5-18-14-15)19-8-3-9-22-10-12-23(13-11-22)17-20-6-2-7-21-17;;;/h2,6-7,15,18H,1,3-5,8-14H2,(H,19,24);3*1H
InChIKeyDTHYZSLZNMFVFA-UHFFFAOYSA-N
XLogP1.37
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 51.37
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

N-[3-(azepan-1-yl)propyl]piperidine-3-carboxamide;dihydrochloride
CID 119831193
(3R)-N-(3-piperidin-1-ylpropyl)piperidine-3-carboxamide
CID 81123639
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
CID 120632247
N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
CID 119901823
1-[2-(4-fluorophenyl)acetyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 55824177
N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 119835547
(3R)-N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 67293748
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119902310
N-[3-(azepan-1-yl)propyl]pyrrolidine-3-carboxamide
CID 119831281
N-[4-(4-methylpiperidin-1-yl)butyl]piperidine-3-carboxamide
CID 119852387
N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide;trihydrochloride
CID 119901172
N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 54967476

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride (CID 119901292) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C1CCCNC1.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride?
The InChIKey is DTHYZSLZNMFVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.3ClH/c24-16(15-4-1-5-18-14-15)19-8-3-9-22-10-12-23(13-11-22)17-20-6-2-7-21-17;;;/h2,6-7,15,18H,1,3-5,8-14H2,(H,19,24);3*1H.
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride has a molecular weight of 441.84 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride is sourced from PubChem (CID 119901292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).