N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride

C18H23Cl2N5O — CID 119422061

IUPACN-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)Nc3ccccc3N)cc(C)nc21.Cl.Cl
InChIInChI=1S/C18H21N5O.2ClH/c1-4-12(3)23-17-14(10-20-23)13(9-11(2)21-17)18(24)22-16-8-6-5-7-15(16)19;;/h5-10,12H,4,19H2,1-3H3,(H,22,24);2*1H
InChIKeyTWVRYEJILSCYAY-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.39
Rot. Bonds4

About N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride

N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (PubChem CID 119422061) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
PubChem CID119422061
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC NameN-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)Nc3ccccc3N)cc(C)nc21.Cl.Cl
InChIInChI=1S/C18H21N5O.2ClH/c1-4-12(3)23-17-14(10-20-23)13(9-11(2)21-17)18(24)22-16-8-6-5-7-15(16)19;;/h5-10,12H,4,19H2,1-3H3,(H,22,24);2*1H
InChIKeyTWVRYEJILSCYAY-UHFFFAOYSA-N
XLogP4.39
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119439169
N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119618181
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylbenzoic acid
CID 120522318
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoic acid
CID 120522396
1-[(2R)-butan-2-yl]-6-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95278092
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
1-[(2R)-butan-2-yl]-6-methyl-N-[(1S)-1-pyridin-2-ylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95156417
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 120522210
N-[2-(ethoxymethyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86821819
N-(3-amino-2-methylpropyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119997513
1-butan-2-yl-6-methyl-N-[2-(methylamino)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120831658
1-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 95273942

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (CID 119422061) is N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is CCC(C)n1ncc2c(C(=O)Nc3ccccc3N)cc(C)nc21.Cl.Cl.
What is the InChIKey of N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is TWVRYEJILSCYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.2ClH/c1-4-12(3)23-17-14(10-20-23)13(9-11(2)21-17)18(24)22-16-8-6-5-7-15(16)19;;/h5-10,12H,4,19H2,1-3H3,(H,22,24);2*1H.
What are the key properties of N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119422061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).