tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

C33H39FN8O3 — CID 162434016

About tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 162434016) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 162434016
• Molecular Formula: C33H39FN8O3
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)c(F)c5)c5c(N)ncnc54)CC3)C2)C1
• InChI: InChI=1S/C33H39FN8O3/c1-33(2,3)45-32(43)41-18-24(19-41)40-16-23(17-40)39-13-11-22(12-14-39)42-31-28(30(35)36-20-37-31)29(38-42)21-9-10-27(26(34)15-21)44-25-7-5-4-6-8-25/h4-10,15,20,22-24H,11-14,16-19H2,1-3H3,(H2,35,36,37)
• InChIKey: LVLHFFDVDHCFJO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (CID 162434016) is tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)c(F)c5)c5c(N)ncnc54)CC3)C2)C1.

What is the InChIKey of tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The InChIKey is LVLHFFDVDHCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-33(2,3)45-32(43)41-18-24(19-41)40-16-23(17-40)39-13-11-22(12-14-39)42-31-28(30(35)36-20-37-31)29(38-42)21-9-10-27(26(34)15-21)44-25-7-5-4-6-8-25/h4-10,15,20,22-24H,11-14,16-19H2,1-3H3,(H2,35,36,37).

What are the key properties of tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 162434016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).