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

C21H28N8O — CID 109481816

IUPACN'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H28N8O/c1-15-6-4-5-7-16(15)18-13-29(10-11-30-18)21(22-2)24-9-8-23-19-17-12-27-28(3)20(17)26-14-25-19/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyNLXVLKOHRHPUIC-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.73
Rot. Bonds5

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

N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide (PubChem CID 109481816) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide
PubChem CID109481816
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H28N8O/c1-15-6-4-5-7-16(15)18-13-29(10-11-30-18)21(22-2)24-9-8-23-19-17-12-27-28(3)20(17)26-14-25-19/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyNLXVLKOHRHPUIC-UHFFFAOYSA-N
XLogP1.73
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947481
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428057
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481603
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481283
N'-methyl-2-(2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109481456
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480032

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide (CID 109481816) is N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide is C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide?
The InChIKey is NLXVLKOHRHPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-15-6-4-5-7-16(15)18-13-29(10-11-30-18)21(22-2)24-9-8-23-19-17-12-27-28(3)20(17)26-14-25-19/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,22,24)(H,23,25,26).
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide?
N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide has a molecular weight of 408.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide is sourced from PubChem (CID 109481816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).