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

C22H27FN8O2 — CID 118206722

About 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

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 (PubChem CID 118206722) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118206722
• Molecular Formula: C22H27FN8O2
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.22
• IUPAC Name: 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
• SMILES: COC(C)(C)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC(C)C
• InChI: InChI=1S/C22H27FN8O2/c1-12(2)29-16-7-18(31-20-14(9-28-31)6-13(8-24)19(25)30-20)26-10-15(16)21(32)27-11-17(23)22(3,4)33-5/h6-7,9-10,12,17H,11H2,1-5H3,(H2,25,30)(H,26,29)(H,27,32)/t17-/m1/s1
• InChIKey: YXCYIMXLCCOFQG-QGZVFWFLSA-N
• XLogP: 2.58
• TPSA: 143.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
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)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(C)(C)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC(C)C.

What is the InChIKey of 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?

The InChIKey is YXCYIMXLCCOFQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-12(2)29-16-7-18(31-20-14(9-28-31)6-13(8-24)19(25)30-20)26-10-15(16)21(32)27-11-17(23)22(3,4)33-5/h6-7,9-10,12,17H,11H2,1-5H3,(H2,25,30)(H,26,29)(H,27,32)/t17-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 454.51 g/mol, XLogP of 2.58, 8 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)-N-[(2R)-2-fluoro-3-methoxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).