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

C21H29Cl2N5O — CID 119439169

IUPAC1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)c1cc(C)nc2c1cnn2C(C)CC.Cl.Cl
InChIInChI=1S/C21H27N5O.2ClH/c1-5-15(4)26-20-18(13-23-26)17(11-14(3)24-20)21(27)25-19-10-8-7-9-16(19)12-22-6-2;;/h7-11,13,15,22H,5-6,12H2,1-4H3,(H,25,27);2*1H
InChIKeyASZNANMEVZXZGW-UHFFFAOYSA-N
MW438.40 g/mol
LogP4.92
Rot. Bonds7

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

1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (PubChem CID 119439169) has the molecular formula C21H29Cl2N5O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
PubChem CID119439169
Molecular FormulaC21H29Cl2N5O
Molecular Weight438.40 g/mol
Exact Mass437.17
IUPAC Name1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)c1cc(C)nc2c1cnn2C(C)CC.Cl.Cl
InChIInChI=1S/C21H27N5O.2ClH/c1-5-15(4)26-20-18(13-23-26)17(11-14(3)24-20)21(27)25-19-10-8-7-9-16(19)12-22-6-2;;/h7-11,13,15,22H,5-6,12H2,1-4H3,(H,25,27);2*1H
InChIKeyASZNANMEVZXZGW-UHFFFAOYSA-N
XLogP4.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119422061
N-[2-(ethoxymethyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86821819
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
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
3-[3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 120538135

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride (CID 119439169) is 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is CCNCc1ccccc1NC(=O)c1cc(C)nc2c1cnn2C(C)CC.Cl.Cl.
What is the InChIKey of 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is ASZNANMEVZXZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.2ClH/c1-5-15(4)26-20-18(13-23-26)17(11-14(3)24-20)21(27)25-19-10-8-7-9-16(19)12-22-6-2;;/h7-11,13,15,22H,5-6,12H2,1-4H3,(H,25,27);2*1H.
What are the key properties of 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride?
1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 438.40 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-[2-(ethylaminomethyl)phenyl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119439169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).