(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride

C18H31ClN6O — CID 120632247

IUPAC(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCCN2CCN(c3ncccn3)CC2)CCN1.Cl
InChIInChI=1S/C18H30N6O.ClH/c1-15-14-16(4-8-19-15)17(25)20-7-3-9-23-10-12-24(13-11-23)18-21-5-2-6-22-18;/h2,5-6,15-16,19H,3-4,7-14H2,1H3,(H,20,25);1H/t15-,16-;/m0./s1
InChIKeyYGTBOVGNHFEFRU-MOGJOVFKSA-N
MW382.94 g/mol
LogP0.91
Rot. Bonds6

About (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120632247) has the molecular formula C18H31ClN6O and a molecular weight of 382.94 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120632247
Molecular FormulaC18H31ClN6O
Molecular Weight382.94 g/mol
Exact Mass382.22
IUPAC Name(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCCN2CCN(c3ncccn3)CC2)CCN1.Cl
InChIInChI=1S/C18H30N6O.ClH/c1-15-14-16(4-8-19-15)17(25)20-7-3-9-23-10-12-24(13-11-23)18-21-5-2-6-22-18;/h2,5-6,15-16,19H,3-4,7-14H2,1H3,(H,20,25);1H/t15-,16-;/m0./s1
InChIKeyYGTBOVGNHFEFRU-MOGJOVFKSA-N
XLogP0.91
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 50.91
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-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide;trihydrochloride
CID 119901292
(2S,4S)-N-[2-(azepan-1-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120632718
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119902310
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
(2S,4S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632475
1-propylsulfonyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55618309
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 120636357
1-[2-(4-fluorophenyl)acetyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 55824177
5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 52987338

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride (CID 120632247) is (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCCN2CCN(c3ncccn3)CC2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is YGTBOVGNHFEFRU-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H30N6O.ClH/c1-15-14-16(4-8-19-15)17(25)20-7-3-9-23-10-12-24(13-11-23)18-21-5-2-6-22-18;/h2,5-6,15-16,19H,3-4,7-14H2,1H3,(H,20,25);1H/t15-,16-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).