3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide

C21H29N9O — CID 111633175

IUPAC3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C21H29N9O/c1-4-23-21(25-9-8-15-6-5-7-16(12-15)20(31)22-2)26-11-10-24-18-17-13-29-30(3)19(17)28-14-27-18/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,31)(H2,23,25,26)(H,24,27,28)
InChIKeyWQQVKXDQCKLTDB-UHFFFAOYSA-N
MW423.53 g/mol
LogP0.93
Rot. Bonds9

About 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111633175) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111633175
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCNc1ncnc2c1cnn2C
InChIInChI=1S/C21H29N9O/c1-4-23-21(25-9-8-15-6-5-7-16(12-15)20(31)22-2)26-11-10-24-18-17-13-29-30(3)19(17)28-14-27-18/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,31)(H2,23,25,26)(H,24,27,28)
InChIKeyWQQVKXDQCKLTDB-UHFFFAOYSA-N
XLogP0.93
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 50.93
H-Bond Donors ≤ 54
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'}

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Related Compounds

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
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111325154
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111174337
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
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
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-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551919
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine;hydroiodide
CID 111865613
3-[2-[[ethylamino-[2-(2-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111631646
3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633574
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide (CID 111633175) is 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCNc1ncnc2c1cnn2C.
What is the InChIKey of 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is WQQVKXDQCKLTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O/c1-4-23-21(25-9-8-15-6-5-7-16(12-15)20(31)22-2)26-11-10-24-18-17-13-29-30(3)19(17)28-14-27-18/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,31)(H2,23,25,26)(H,24,27,28).
What are the key properties of 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 423.53 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).