6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C21H23FN8O2 — CID 118206743

About 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206743) has the molecular formula C21H23FN8O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 118206743
• Molecular Formula: C21H23FN8O2
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.19
• IUPAC Name: 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC1CC1
• InChI: InChI=1S/C21H23FN8O2/c1-21(2,32)16(22)10-26-20(31)14-9-25-17(6-15(14)28-13-3-4-13)30-19-12(8-27-30)5-11(7-23)18(24)29-19/h5-6,8-9,13,16,32H,3-4,10H2,1-2H3,(H2,24,29)(H,25,28)(H,26,31)/t16-/m1/s1
• InChIKey: BUMZBVAIJDWMKD-MRXNPFEDSA-N
• XLogP: 1.68
• TPSA: 154.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 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) is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC1CC1.

What is the InChIKey of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is BUMZBVAIJDWMKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN8O2/c1-21(2,32)16(22)10-26-20(31)14-9-25-17(6-15(14)28-13-3-4-13)30-19-12(8-27-30)5-11(7-23)18(24)29-19/h5-6,8-9,13,16,32H,3-4,10H2,1-2H3,(H2,24,29)(H,25,28)(H,26,31)/t16-/m1/s1.

What are the key properties of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).