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

C23H34FN7 — CID 111625644

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C23H34FN7/c1-23(2,19-7-4-8-20(24)17-19)18-29-21(25-3)26-11-6-12-30-13-15-31(16-14-30)22-27-9-5-10-28-22/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H2,25,26,29)
InChIKeyMLDLTJJZGFBEAW-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.27
Rot. Bonds8

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

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111625644) has the molecular formula C23H34FN7 and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111625644
Molecular FormulaC23H34FN7
Molecular Weight427.57 g/mol
Exact Mass427.29
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C23H34FN7/c1-23(2,19-7-4-8-20(24)17-19)18-29-21(25-3)26-11-6-12-30-13-15-31(16-14-30)22-27-9-5-10-28-22/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H2,25,26,29)
InChIKeyMLDLTJJZGFBEAW-UHFFFAOYSA-N
XLogP2.27
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111624744
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111624911
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111625225
2-methyl-1-(4-methylsulfanylbutyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111629150
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111625602
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111625644) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MLDLTJJZGFBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7/c1-23(2,19-7-4-8-20(24)17-19)18-29-21(25-3)26-11-6-12-30-13-15-31(16-14-30)22-27-9-5-10-28-22/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 427.57 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111625644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).