2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

C20H35N9 — CID 111325154

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C20H35N9/c1-3-21-20(23-9-8-14-29-12-6-4-5-7-13-29)24-11-10-22-18-17-15-27-28(2)19(17)26-16-25-18/h15-16H,3-14H2,1-2H3,(H2,21,23,24)(H,22,25,26)
InChIKeyRFWKJWXINDTKFY-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.60
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (PubChem CID 111325154) has the molecular formula C20H35N9 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
PubChem CID111325154
Molecular FormulaC20H35N9
Molecular Weight401.56 g/mol
Exact Mass401.30
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C20H35N9/c1-3-21-20(23-9-8-14-29-12-6-4-5-7-13-29)24-11-10-22-18-17-15-27-28(2)19(17)26-16-25-18/h15-16H,3-14H2,1-2H3,(H2,21,23,24)(H,22,25,26)
InChIKeyRFWKJWXINDTKFY-UHFFFAOYSA-N
XLogP1.60
TPSA95.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.60
H-Bond Donors ≤ 53
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 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine 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

1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111160997
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-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411670
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111209194
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259259
1-ethyl-2-(2-ethylhexyl)-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111127708
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111174337
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898362
1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893205
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111204086
3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111633175
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111602683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine (CID 111325154) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is CCN/C(=N\CCCN1CCCCCC1)NCCNc1ncnc2c1cnn2C.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
The InChIKey is RFWKJWXINDTKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9/c1-3-21-20(23-9-8-14-29-12-6-4-5-7-13-29)24-11-10-22-18-17-15-27-28(2)19(17)26-16-25-18/h15-16H,3-14H2,1-2H3,(H2,21,23,24)(H,22,25,26).
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine has a molecular weight of 401.56 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).