N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

C20H34N8 — CID 111744073

IUPACN-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C(CC)CC)C1
InChIInChI=1S/C20H34N8/c1-5-15(6-2)16-8-11-28(13-16)20(21-7-3)23-10-9-22-18-17-12-26-27(4)19(17)25-14-24-18/h12,14-16H,5-11,13H2,1-4H3,(H,21,23)(H,22,24,25)
InChIKeyJUNLTYLPVVPYEJ-UHFFFAOYSA-N
MW386.55 g/mol
LogP2.50
Rot. Bonds8

About N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (PubChem CID 111744073) has the molecular formula C20H34N8 and a molecular weight of 386.55 g/mol. Its IUPAC name is N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
PubChem CID111744073
Molecular FormulaC20H34N8
Molecular Weight386.55 g/mol
Exact Mass386.29
IUPAC NameN-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C(CC)CC)C1
InChIInChI=1S/C20H34N8/c1-5-15(6-2)16-8-11-28(13-16)20(21-7-3)23-10-9-22-18-17-12-26-27(4)19(17)25-14-24-18/h12,14-16H,5-11,13H2,1-4H3,(H,21,23)(H,22,24,25)
InChIKeyJUNLTYLPVVPYEJ-UHFFFAOYSA-N
XLogP2.50
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 52.50
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'}

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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-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211376
4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152553
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
CID 166282825
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111371093
1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111127708
1-benzyl-3-ethyl-1-methyl-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 110951751
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428057
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-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide (CID 111744073) is N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCNc1ncnc2c1cnn2C)N1CCC(C(CC)CC)C1.
What is the InChIKey of N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
The InChIKey is JUNLTYLPVVPYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8/c1-5-15(6-2)16-8-11-28(13-16)20(21-7-3)23-10-9-22-18-17-12-26-27(4)19(17)25-14-24-18/h12,14-16H,5-11,13H2,1-4H3,(H,21,23)(H,22,24,25).
What are the key properties of N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide has a molecular weight of 386.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111744073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).