tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H29FN8O3 — CID 138629236

About tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138629236) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 138629236
• Molecular Formula: C28H29FN8O3
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncnc31)C2
• InChI: InChI=1S/C28H29FN8O3/c1-28(2,3)40-27(39)36-13-15-10-19(36)20(11-15)37-25-22(24(30)32-14-33-25)23(35-37)17-8-7-16(12-18(17)29)26(38)34-21-6-4-5-9-31-21/h4-9,12,14-15,19-20H,10-11,13H2,1-3H3,(H2,30,32,33)(H,31,34,38)
• InChIKey: XBDYHCUMKJYQKW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138629236) is tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C(n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncnc31)C2.

What is the InChIKey of tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XBDYHCUMKJYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-28(2,3)40-27(39)36-13-15-10-19(36)20(11-15)37-25-22(24(30)32-14-33-25)23(35-37)17-8-7-16(12-18(17)29)26(38)34-21-6-4-5-9-31-21/h4-9,12,14-15,19-20H,10-11,13H2,1-3H3,(H2,30,32,33)(H,31,34,38).

What are the key properties of tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).