1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H29IN8 — CID 111043415

IUPAC1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C19H28N8.HI/c20-18(23-11-6-17-5-1-2-7-21-17)22-10-4-12-26-13-15-27(16-14-26)19-24-8-3-9-25-19;/h1-3,5,7-9H,4,6,10-16H2,(H3,20,22,23);1H
InChIKeyJWYMRDWVXQDIQE-UHFFFAOYSA-N
MW496.40 g/mol
LogP1.15
Rot. Bonds8

About 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111043415) has the molecular formula C19H29IN8 and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111043415
Molecular FormulaC19H29IN8
Molecular Weight496.40 g/mol
Exact Mass496.16
IUPAC Name1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccccn1
InChIInChI=1S/C19H28N8.HI/c20-18(23-11-6-17-5-1-2-7-21-17)22-10-4-12-26-13-15-27(16-14-26)19-24-8-3-9-25-19;/h1-3,5,7-9H,4,6,10-16H2,(H3,20,22,23);1H
InChIKeyJWYMRDWVXQDIQE-UHFFFAOYSA-N
XLogP1.15
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062124
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111061951
2-(4-morpholin-4-ylbutyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111059887
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111040718
2-[3-(3-methylpiperidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111056945
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111023101
2-(3-indol-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111030155
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111567241

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111043415) is 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is I.N/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccccn1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is JWYMRDWVXQDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8.HI/c20-18(23-11-6-17-5-1-2-7-21-17)22-10-4-12-26-13-15-27(16-14-26)19-24-8-3-9-25-19;/h1-3,5,7-9H,4,6,10-16H2,(H3,20,22,23);1H.
What are the key properties of 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111043415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).