1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H37N7OS — CID 109441153

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C21H37N7OS/c1-3-30(29)19-8-4-7-18(17-19)26-20(22-2)23-11-6-12-27-13-15-28(16-14-27)21-24-9-5-10-25-21/h5,9-10,18-19H,3-4,6-8,11-17H2,1-2H3,(H2,22,23,26)
InChIKeyIZSUFHQBQFFOTE-UHFFFAOYSA-N
MW435.64 g/mol
LogP1.23
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 109441153) has the molecular formula C21H37N7OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID109441153
Molecular FormulaC21H37N7OS
Molecular Weight435.64 g/mol
Exact Mass435.28
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C21H37N7OS/c1-3-30(29)19-8-4-7-18(17-19)26-20(22-2)23-11-6-12-27-13-15-28(16-14-27)21-24-9-5-10-25-21/h5,9-10,18-19H,3-4,6-8,11-17H2,1-2H3,(H2,22,23,26)
InChIKeyIZSUFHQBQFFOTE-UHFFFAOYSA-N
XLogP1.23
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 51.23
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439448
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437567
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109436986
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111910827
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438213
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 109441153) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCCN2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is IZSUFHQBQFFOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7OS/c1-3-30(29)19-8-4-7-18(17-19)26-20(22-2)23-11-6-12-27-13-15-28(16-14-27)21-24-9-5-10-25-21/h5,9-10,18-19H,3-4,6-8,11-17H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 435.64 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109441153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).