(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide

C16H19N5O2 — CID 98129140

IUPAC(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCC[C@H](C)n1ncc2c(C(=O)[C@@H](C#N)C(=O)NC)cc(C)nc21
InChIInChI=1S/C16H19N5O2/c1-5-10(3)21-15-13(8-19-21)11(6-9(2)20-15)14(22)12(7-17)16(23)18-4/h6,8,10,12H,5H2,1-4H3,(H,18,23)/t10-,12+/m0/s1
InChIKeyNXBNKPUYVJPCMU-CMPLNLGQSA-N
MW313.36 g/mol
LogP1.78
Rot. Bonds5

About (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide

(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide (PubChem CID 98129140) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide
PubChem CID98129140
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide
SMILESCC[C@H](C)n1ncc2c(C(=O)[C@@H](C#N)C(=O)NC)cc(C)nc21
InChIInChI=1S/C16H19N5O2/c1-5-10(3)21-15-13(8-19-21)11(6-9(2)20-15)14(22)12(7-17)16(23)18-4/h6,8,10,12H,5H2,1-4H3,(H,18,23)/t10-,12+/m0/s1
InChIKeyNXBNKPUYVJPCMU-CMPLNLGQSA-N
XLogP1.78
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
1-butan-2-yl-6-methyl-N-[2-(methylamino)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 120831658
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560611
N-(3-amino-2-methylpropyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119997513
1-[(2S)-butan-2-yl]-6-methyl-N,N-bis(prop-2-enyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95152320
(2R)-2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 119363231
3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoic acid
CID 120522396
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318
N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119422061
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)-(2-methylpropyl)amino]propanoic acid
CID 120516403

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide (CID 98129140) is (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide is CC[C@H](C)n1ncc2c(C(=O)[C@@H](C#N)C(=O)NC)cc(C)nc21.
What is the InChIKey of (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
The InChIKey is NXBNKPUYVJPCMU-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-5-10(3)21-15-13(8-19-21)11(6-9(2)20-15)14(22)12(7-17)16(23)18-4/h6,8,10,12H,5H2,1-4H3,(H,18,23)/t10-,12+/m0/s1.
What are the key properties of (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide?
(2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide has a molecular weight of 313.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-[(2S)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridin-4-yl]-2-cyano-N-methyl-3-oxopropanamide is sourced from PubChem (CID 98129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).