N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide

C17H29IN8 — CID 111211376

IUPACN-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C)CC1.I
InChIInChI=1S/C17H28N8.HI/c1-4-18-17(25-9-5-13(2)6-10-25)20-8-7-19-15-14-11-23-24(3)16(14)22-12-21-15;/h11-13H,4-10H2,1-3H3,(H,18,20)(H,19,21,22);1H
InChIKeyZURTWCYICZXYEO-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.09
Rot. Bonds5

About N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111211376) has the molecular formula C17H29IN8 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111211376
Molecular FormulaC17H29IN8
Molecular Weight472.38 g/mol
Exact Mass472.16
IUPAC NameN-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C)CC1.I
InChIInChI=1S/C17H28N8.HI/c1-4-18-17(25-9-5-13(2)6-10-25)20-8-7-19-15-14-11-23-24(3)16(14)22-12-21-15;/h11-13H,4-10H2,1-3H3,(H,18,20)(H,19,21,22);1H
InChIKeyZURTWCYICZXYEO-UHFFFAOYSA-N
XLogP2.09
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549711
N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744073
4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152553
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111371093
N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
CID 166282825
1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 110951751
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111307493
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428057
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111276137
N-ethyl-4-methyl-N'-propylpiperidine-1-carboximidamide
CID 111211579
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411670
1-methyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 26017163

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111211376) is N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C)CC1.I.
What is the InChIKey of N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZURTWCYICZXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8.HI/c1-4-18-17(25-9-5-13(2)6-10-25)20-8-7-19-15-14-11-23-24(3)16(14)22-12-21-15;/h11-13H,4-10H2,1-3H3,(H,18,20)(H,19,21,22);1H.
What are the key properties of N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111211376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).