N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide

C23H33N7 — CID 111723831

IUPACN'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H33N7/c1-24-22(30-14-9-21(19-30)20-7-3-2-4-8-20)25-12-6-13-28-15-17-29(18-16-28)23-26-10-5-11-27-23/h2-5,7-8,10-11,21H,6,9,12-19H2,1H3,(H,24,25)
InChIKeyOZMOIRSXXNNXCK-UHFFFAOYSA-N
MW407.57 g/mol
LogP2.05
Rot. Bonds6

About N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide

N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111723831) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111723831
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC NameN'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H33N7/c1-24-22(30-14-9-21(19-30)20-7-3-2-4-8-20)25-12-6-13-28-15-17-29(18-16-28)23-26-10-5-11-27-23/h2-5,7-8,10-11,21H,6,9,12-19H2,1H3,(H,24,25)
InChIKeyOZMOIRSXXNNXCK-UHFFFAOYSA-N
XLogP2.05
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
N-ethyl-3-phenyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111723605
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N-(3-imidazol-1-ylpropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723000
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733377

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide (CID 111723831) is N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is OZMOIRSXXNNXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-24-22(30-14-9-21(19-30)20-7-3-2-4-8-20)25-12-6-13-28-15-17-29(18-16-28)23-26-10-5-11-27-23/h2-5,7-8,10-11,21H,6,9,12-19H2,1H3,(H,24,25).
What are the key properties of N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 407.57 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).