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

C23H34N8 — CID 111910827

IUPAC2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H34N8/c1-24-22(28-20-9-14-31(19-20)21-7-3-2-4-8-21)25-12-6-13-29-15-17-30(18-16-29)23-26-10-5-11-27-23/h2-5,7-8,10-11,20H,6,9,12-19H2,1H3,(H2,24,25,28)
InChIKeyPEGJUFKXWCCUQM-UHFFFAOYSA-N
MW422.58 g/mol
LogP1.43
Rot. Bonds7

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

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111910827) has the molecular formula C23H34N8 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111910827
Molecular FormulaC23H34N8
Molecular Weight422.58 g/mol
Exact Mass422.29
IUPAC Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H34N8/c1-24-22(28-20-9-14-31(19-20)21-7-3-2-4-8-21)25-12-6-13-29-15-17-30(18-16-29)23-26-10-5-11-27-23/h2-5,7-8,10-11,20H,6,9,12-19H2,1H3,(H2,24,25,28)
InChIKeyPEGJUFKXWCCUQM-UHFFFAOYSA-N
XLogP1.43
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.43
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

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910316
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111318821
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909963

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111910827) is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is PEGJUFKXWCCUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8/c1-24-22(28-20-9-14-31(19-20)21-7-3-2-4-8-21)25-12-6-13-29-15-17-30(18-16-29)23-26-10-5-11-27-23/h2-5,7-8,10-11,20H,6,9,12-19H2,1H3,(H2,24,25,28).
What are the key properties of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 422.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111910827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).