N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H36IN7 — CID 111733988

IUPACN'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H35N7.HI/c1-17(2)15-18-5-9-27(16-18)19(21-3)24-8-10-25-11-13-26(14-12-25)20-22-6-4-7-23-20;/h4,6-7,17-18H,5,8-16H2,1-3H3,(H,21,24);1H
InChIKeyJLPLZVXAIDEYID-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.16
Rot. Bonds6

About N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111733988) has the molecular formula C20H36IN7 and a molecular weight of 501.46 g/mol. Its IUPAC name is N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111733988
Molecular FormulaC20H36IN7
Molecular Weight501.46 g/mol
Exact Mass501.21
IUPAC NameN'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H35N7.HI/c1-17(2)15-18-5-9-27(16-18)19(21-3)24-8-10-25-11-13-26(14-12-25)20-22-6-4-7-23-20;/h4,6-7,17-18H,5,8-16H2,1-3H3,(H,21,24);1H
InChIKeyJLPLZVXAIDEYID-UHFFFAOYSA-N
XLogP2.16
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N'-methyl-3-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722748
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734909
N'-methyl-3-(2-methylpropyl)-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111734751
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205979
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734168
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110980986
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111302462
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111318821
N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745370

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111733988) is N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1CCN(c2ncccn2)CC1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JLPLZVXAIDEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7.HI/c1-17(2)15-18-5-9-27(16-18)19(21-3)24-8-10-25-11-13-26(14-12-25)20-22-6-4-7-23-20;/h4,6-7,17-18H,5,8-16H2,1-3H3,(H,21,24);1H.
What are the key properties of N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylpropyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111733988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).