tert-butyl (4R)-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 138660363

IUPACtert-butyl (4R)-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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1C(n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncnc31)C2
InChIInChI=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)/t15-,19?,20?/m1/s1
InChIKeyXBDYHCUMKJYQKW-APMMTJHUSA-N
MW544.59 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl (4R)-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 (4R)-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 138660363) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is tert-butyl (4R)-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 Nametert-butyl (4R)-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 CID138660363
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Nametert-butyl (4R)-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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1C(n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncnc31)C2
InChIInChI=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)/t15-,19?,20?/m1/s1
InChIKeyXBDYHCUMKJYQKW-APMMTJHUSA-N
XLogP4.43
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-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 (4R)-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 138660363) is tert-butyl (4R)-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 (4R)-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 (4R)-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)N1C[C@@H]2CC1C(n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3F)c3c(N)ncnc31)C2.
What is the InChIKey of tert-butyl (4R)-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-APMMTJHUSA-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)/t15-,19?,20?/m1/s1.
What are the key properties of tert-butyl (4R)-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 (4R)-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 (4R)-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 138660363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).