N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride

C19H23Cl2N5O3 — CID 119618181

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)Nc3cc4c(cc3N)OCO4)cc(C)nc21.Cl.Cl
InChIInChI=1S/C19H21N5O3.2ClH/c1-4-11(3)24-18-13(8-21-24)12(5-10(2)22-18)19(25)23-15-7-17-16(6-14(15)20)26-9-27-17;;/h5-8,11H,4,9,20H2,1-3H3,(H,23,25);2*1H
InChIKeyCKGWTIBKUDZGAM-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.12
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (PubChem CID 119618181) has the molecular formula C19H23Cl2N5O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
PubChem CID119618181
Molecular FormulaC19H23Cl2N5O3
Molecular Weight440.33 g/mol
Exact Mass439.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)Nc3cc4c(cc3N)OCO4)cc(C)nc21.Cl.Cl
InChIInChI=1S/C19H21N5O3.2ClH/c1-4-11(3)24-18-13(8-21-24)12(5-10(2)22-18)19(25)23-15-7-17-16(6-14(15)20)26-9-27-17;;/h5-8,11H,4,9,20H2,1-3H3,(H,23,25);2*1H
InChIKeyCKGWTIBKUDZGAM-UHFFFAOYSA-N
XLogP4.12
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119422061
1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119439169
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylbenzoic acid
CID 120522318
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
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]-6-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95278092
1-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 95273942
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoic acid
CID 120522396
N-(6-amino-1,3-benzodioxol-5-yl)-6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119618472
1-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530906
(2R)-2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 119363231

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (CID 119618181) is N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is CCC(C)n1ncc2c(C(=O)Nc3cc4c(cc3N)OCO4)cc(C)nc21.Cl.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is CKGWTIBKUDZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3.2ClH/c1-4-11(3)24-18-13(8-21-24)12(5-10(2)22-18)19(25)23-15-7-17-16(6-14(15)20)26-9-27-17;;/h5-8,11H,4,9,20H2,1-3H3,(H,23,25);2*1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 440.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119618181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).