N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide

C21H35N7 — CID 111733377

IUPACN'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H35N7/c1-22-19(28-13-8-21(18-28)6-2-3-7-21)23-11-5-12-26-14-16-27(17-15-26)20-24-9-4-10-25-20/h4,9-10H,2-3,5-8,11-18H2,1H3,(H,22,23)
InChIKeyDJFLQVPTDRMLQG-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.83
Rot. Bonds5

About N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide

N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111733377) has the molecular formula C21H35N7 and a molecular weight of 385.56 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111733377
Molecular FormulaC21H35N7
Molecular Weight385.56 g/mol
Exact Mass385.30
IUPAC NameN'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H35N7/c1-22-19(28-13-8-21(18-28)6-2-3-7-21)23-11-5-12-26-14-16-27(17-15-26)20-24-9-4-10-25-20/h4,9-10H,2-3,5-8,11-18H2,1H3,(H,22,23)
InChIKeyDJFLQVPTDRMLQG-UHFFFAOYSA-N
XLogP1.83
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.83
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-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745370
N',3,5-trimethyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111154583
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745235
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N'-methyl-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744761
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744466
N'-methyl-N-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111733377) is N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCC2(CCCC2)C1.
What is the InChIKey of N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is DJFLQVPTDRMLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7/c1-22-19(28-13-8-21(18-28)6-2-3-7-21)23-11-5-12-26-14-16-27(17-15-26)20-24-9-4-10-25-20/h4,9-10H,2-3,5-8,11-18H2,1H3,(H,22,23).
What are the key properties of N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide?
N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111733377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).