2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride

C17H21ClN6O — CID 135410021

IUPAC2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
SMILESCCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3ccccc3O)c12.[Cl-]
InChIInChI=1S/C17H20N6O.ClH/c1-3-19-12-9-14(18)23(4-2)17-15(12)16(21-22-17)20-10-11-7-5-6-8-13(11)24;/h5-10H,3-4H2,1-2H3,(H4,18,19,20,21,22,24);1H
InChIKeyUMMVGCJBPQLWHD-UHFFFAOYSA-N
MW360.85 g/mol
LogP-0.66
Rot. Bonds5

About 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride

2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride (PubChem CID 135410021) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride.

Molecular Properties

Compound Name2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
PubChem CID135410021
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride
SMILESCCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3ccccc3O)c12.[Cl-]
InChIInChI=1S/C17H20N6O.ClH/c1-3-19-12-9-14(18)23(4-2)17-15(12)16(21-22-17)20-10-11-7-5-6-8-13(11)24;/h5-10H,3-4H2,1-2H3,(H4,18,19,20,21,22,24);1H
InChIKeyUMMVGCJBPQLWHD-UHFFFAOYSA-N
XLogP-0.66
TPSA103.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-hydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 135435010
2-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238817
2-[(3-Isopropyl-1H-pyrazolo[4,3-d]pyrimidin-7-ylamino)-methyl]-phenol
CID 10062373
[4-[3-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]urea
CID 164619498
4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenol
CID 164627319
N-[4-[3-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]acetamide
CID 164628142
4-[2-[(6-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-yl)amino]ethyl]phenol
CID 73167568
4-[(6-Chloro-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol
CID 227518
5-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methylpheno
CID 24905285
2-{[6-(3-Methyl-5-phenyl-pyrazol-1-yl)-pyrimidin-4-yl]-hydrazonomethyl}-phenol
CID 135498029
4-hydroxybenzaldehyde (6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)hydrazone
CID 135520058
2-(7-(3-hydroxypropyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)phenol
CID 135575618

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride?
The IUPAC name of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride (CID 135410021) is 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride.
What is the SMILES notation for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride?
The canonical SMILES for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride is CCNc1cc(N)[n+](CC)c2n[nH]c(/N=C/c3ccccc3O)c12.[Cl-].
What is the InChIKey of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride?
The InChIKey is UMMVGCJBPQLWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.ClH/c1-3-19-12-9-14(18)23(4-2)17-15(12)16(21-22-17)20-10-11-7-5-6-8-13(11)24;/h5-10H,3-4H2,1-2H3,(H4,18,19,20,21,22,24);1H.
What are the key properties of 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride?
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride has a molecular weight of 360.85 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]phenol chloride is sourced from PubChem (CID 135410021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).