tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C27H29FN8O4 — CID 121471916

About tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 121471916) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 121471916
• Molecular Formula: C27H29FN8O4
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.23
• IUPAC Name: tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CNC(=O)c1cc(Oc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)c(F)c2)ccn1
• InChI: InChI=1S/C27H29FN8O4/c1-27(2,3)40-26(38)35-10-8-15(13-35)36-24-21(23(29)32-14-33-24)22(34-36)18-6-5-16(11-19(18)28)39-17-7-9-31-20(12-17)25(37)30-4/h5-7,9,11-12,14-15H,8,10,13H2,1-4H3,(H,30,37)(H2,29,32,33)/t15-/m1/s1
• InChIKey: WALSOOMQXOEDAB-OAHLLOKOSA-N
• XLogP: 3.94
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 121471916) is tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CNC(=O)c1cc(Oc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)c(F)c2)ccn1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is WALSOOMQXOEDAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-27(2,3)40-26(38)35-10-8-15(13-35)36-24-21(23(29)32-14-33-24)22(34-36)18-6-5-16(11-19(18)28)39-17-7-9-31-20(12-17)25(37)30-4/h5-7,9,11-12,14-15H,8,10,13H2,1-4H3,(H,30,37)(H2,29,32,33)/t15-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 548.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).