tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H29F3N8O3 — CID 138660163

About tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138660163) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 138660163
• Molecular Formula: C29H29F3N8O3
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.23
• IUPAC Name: tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2CC1C(n1nc(-c3ccc(C(=O)Nc4ncccc4C(F)(F)F)cc3)c3c(N)ncnc31)C2
• InChI: InChI=1S/C29H29F3N8O3/c1-28(2,3)43-27(42)39-13-15-11-19(39)20(12-15)40-25-21(23(33)35-14-36-25)22(38-40)16-6-8-17(9-7-16)26(41)37-24-18(29(30,31)32)5-4-10-34-24/h4-10,14-15,19-20H,11-13H2,1-3H3,(H2,33,35,36)(H,34,37,41)/t15-,19?,20?/m1/s1
• InChIKey: ITDSSJXTVFGXSG-APMMTJHUSA-N
• XLogP: 5.31
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]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-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138660163) is tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]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-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]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-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]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)Nc4ncccc4C(F)(F)F)cc3)c3c(N)ncnc31)C2.

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

The InChIKey is ITDSSJXTVFGXSG-APMMTJHUSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c1-28(2,3)43-27(42)39-13-15-11-19(39)20(12-15)40-25-21(23(33)35-14-36-25)22(38-40)16-6-8-17(9-7-16)26(41)37-24-18(29(30,31)32)5-4-10-34-24/h4-10,14-15,19-20H,11-13H2,1-3H3,(H2,33,35,36)(H,34,37,41)/t15-,19?,20?/m1/s1.

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

tert-butyl (4R)-6-[4-amino-3-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 594.60 g/mol, XLogP of 5.31, 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-[4-[[3-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138660163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).