N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

C21H32N10O — CID 109436371

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H32N10O/c1-22-20(30-13-14-31(19(32)17-30)18-15-26-27(2)16-18)23-7-4-8-28-9-11-29(12-10-28)21-24-5-3-6-25-21/h3,5-6,15-16H,4,7-14,17H2,1-2H3,(H,22,23)
InChIKeyNCSMRZBBRDWDMT-UHFFFAOYSA-N
MW440.56 g/mol
LogP-0.35
Rot. Bonds6

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 109436371) has the molecular formula C21H32N10O and a molecular weight of 440.56 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID109436371
Molecular FormulaC21H32N10O
Molecular Weight440.56 g/mol
Exact Mass440.28
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H32N10O/c1-22-20(30-13-14-31(19(32)17-30)18-15-26-27(2)16-18)23-7-4-8-28-9-11-29(12-10-28)21-24-5-3-6-25-21/h3,5-6,15-16H,4,7-14,17H2,1-2H3,(H,22,23)
InChIKeyNCSMRZBBRDWDMT-UHFFFAOYSA-N
XLogP-0.35
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 109436406
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435028
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (CID 109436371) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is NCSMRZBBRDWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N10O/c1-22-20(30-13-14-31(19(32)17-30)18-15-26-27(2)16-18)23-7-4-8-28-9-11-29(12-10-28)21-24-5-3-6-25-21/h3,5-6,15-16H,4,7-14,17H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 440.56 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109436371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).