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

C21H28N8O — CID 109428057

IUPACN'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H28N8O/c1-22-21(29-12-8-17(9-13-29)30-16-6-4-3-5-7-16)24-11-10-23-19-18-14-27-28(2)20(18)26-15-25-19/h3-7,14-15,17H,8-13H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyUEGHHONBUOVMHC-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.89
Rot. Bonds6

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

N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109428057) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109428057
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC NameN'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(/NCCNc1ncnc2c1cnn2C)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H28N8O/c1-22-21(29-12-8-17(9-13-29)30-16-6-4-3-5-7-16)24-11-10-23-19-18-14-27-28(2)20(18)26-15-25-19/h3-7,14-15,17H,8-13H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyUEGHHONBUOVMHC-UHFFFAOYSA-N
XLogP1.89
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.89
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-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-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

4-(3-methoxyphenyl)-N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111290984
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-2-(2-methylphenyl)-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]morpholine-4-carboximidamide
CID 109481816
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
4-benzyl-N-ethyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152553
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-ethyl-4-methyl-N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211376
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide (CID 109428057) is N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(/NCCNc1ncnc2c1cnn2C)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is UEGHHONBUOVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-22-21(29-12-8-17(9-13-29)30-16-6-4-3-5-7-16)24-11-10-23-19-18-14-27-28(2)20(18)26-15-25-19/h3-7,14-15,17H,8-13H2,1-2H3,(H,22,24)(H,23,25,26).
What are the key properties of N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 408.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109428057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).