tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C27H27F3N6O3 — CID 86714526

About tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 86714526) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 86714526
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H27F3N6O3/c1-27(2,3)39-26(37)35-11-5-6-15(13-35)36-25-21(24(31)32-14-33-25)23(34-36)17-10-9-16(12-19(17)29)38-20-8-4-7-18(28)22(20)30/h4,7-10,12,14-15H,5-6,11,13H2,1-3H3,(H2,31,32,33)/t15-/m1/s1
• InChIKey: PPJAHOWEDKFKQJ-OAHLLOKOSA-N
• XLogP: 5.86
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 86714526) is tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is PPJAHOWEDKFKQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-27(2,3)39-26(37)35-11-5-6-15(13-35)36-25-21(24(31)32-14-33-25)23(34-36)17-10-9-16(12-19(17)29)38-20-8-4-7-18(28)22(20)30/h4,7-10,12,14-15H,5-6,11,13H2,1-3H3,(H2,31,32,33)/t15-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86714526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).