6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid

C16H12N8O2 — CID 171406754

IUPAC6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)O
InChIInChI=1S/C16H12N8O2/c1-8(4-17)22-12-3-13(20-7-11(12)16(25)26)24-15-10(6-21-24)2-9(5-18)14(19)23-15/h2-3,6-8H,1H3,(H2,19,23)(H,20,22)(H,25,26)/t8-/m1/s1
InChIKeyVOCFWIUWZQARSE-MRVPVSSYSA-N
MW348.33 g/mol
LogP1.29
Rot. Bonds4

About 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid

6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid (PubChem CID 171406754) has the molecular formula C16H12N8O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid
PubChem CID171406754
Molecular FormulaC16H12N8O2
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)O
InChIInChI=1S/C16H12N8O2/c1-8(4-17)22-12-3-13(20-7-11(12)16(25)26)24-15-10(6-21-24)2-9(5-18)14(19)23-15/h2-3,6-8H,1H3,(H2,19,23)(H,20,22)(H,25,26)/t8-/m1/s1
InChIKeyVOCFWIUWZQARSE-MRVPVSSYSA-N
XLogP1.29
TPSA166.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206722
6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-(4-cyclohexyltriazol-1-yl)-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 171406434
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(2R)-2-fluoropropyl]amino]pyridine-3-carboxamide
CID 118207060
6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-(2-oxoethyl)cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 171406467
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206743
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-N-(2-cyclopropylethyl)-4-(oxetan-3-ylamino)pyridine-3-carboxamide
CID 118206375
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(methylamino)pyridine-3-carboxamide
CID 171407015
6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 171406697
6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 171406736
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206589
1-[4-[[(1R)-1-cyanoethyl]amino]-5-(1,2-oxazol-5-yl)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 171406841
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(2S)-oxolan-2-yl]methylamino]pyridine-3-carboxylic acid
CID 171406902

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid (CID 171406754) is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)O.
What is the InChIKey of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is VOCFWIUWZQARSE-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H12N8O2/c1-8(4-17)22-12-3-13(20-7-11(12)16(25)26)24-15-10(6-21-24)2-9(5-18)14(19)23-15/h2-3,6-8H,1H3,(H2,19,23)(H,20,22)(H,25,26)/t8-/m1/s1.
What are the key properties of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid?
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-[[(1R)-1-cyanoethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 171406754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).