1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide

C21H26N6O2 — CID 46456457

IUPAC1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H26N6O2/c1-12(2)23-21(29)25-16-8-6-15(7-9-16)11-22-20(28)17-10-13(3)24-19-18(17)14(4)26-27(19)5/h6-10,12H,11H2,1-5H3,(H,22,28)(H2,23,25,29)
InChIKeyYISSYHSAXCDYNJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.05
Rot. Bonds5

About 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide

1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46456457) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID46456457
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H26N6O2/c1-12(2)23-21(29)25-16-8-6-15(7-9-16)11-22-20(28)17-10-13(3)24-19-18(17)14(4)26-27(19)5/h6-10,12H,11H2,1-5H3,(H,22,28)(H2,23,25,29)
InChIKeyYISSYHSAXCDYNJ-UHFFFAOYSA-N
XLogP3.05
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621872
1,3,6-trimethyl-N-(4-propylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 24627619
1,3,6-trimethyl-N-[4-(2-methylpropanoylamino)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 31864419
N-[(3-chlorophenyl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 46514405
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55783949
N-[4-(cyclopropylcarbamoylamino)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55531978
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
N-(1-anilino-1-oxo-3-phenylpropan-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86904109
N-[(4-chlorophenyl)methyl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35522172
N-(3-hydroxypropyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110886199
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622213

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 46456457) is 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is YISSYHSAXCDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-12(2)23-21(29)25-16-8-6-15(7-9-16)11-22-20(28)17-10-13(3)24-19-18(17)14(4)26-27(19)5/h6-10,12H,11H2,1-5H3,(H,22,28)(H2,23,25,29).
What are the key properties of 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46456457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).