tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate

C36H45N9O5 — CID 168896482

About tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 168896482) has the molecular formula C36H45N9O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 168896482
• Molecular Formula: C36H45N9O5
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.35
• IUPAC Name: tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(OC2CC(Oc3cnc(N4C5CCC4CC(n4nc(N)c6nnc(-c7ccccc7O)cc64)C5)nc3)C2)CC1
• InChI: InChI=1S/C36H45N9O5/c1-36(2,3)50-35(47)43-12-10-24(11-13-43)48-25-16-26(17-25)49-27-19-38-34(39-20-27)44-21-8-9-22(44)15-23(14-21)45-30-18-29(28-6-4-5-7-31(28)46)40-41-32(30)33(37)42-45/h4-7,18-26,46H,8-17H2,1-3H3,(H2,37,42)
• InChIKey: YIFKTGLDGMBFPK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate (CID 168896482) is tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CC(Oc3cnc(N4C5CCC4CC(n4nc(N)c6nnc(-c7ccccc7O)cc64)C5)nc3)C2)CC1.

What is the InChIKey of tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is YIFKTGLDGMBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O5/c1-36(2,3)50-35(47)43-12-10-24(11-13-43)48-25-16-26(17-25)49-27-19-38-34(39-20-27)44-21-8-9-22(44)15-23(14-21)45-30-18-29(28-6-4-5-7-31(28)46)40-41-32(30)33(37)42-45/h4-7,18-26,46H,8-17H2,1-3H3,(H2,37,42).

What are the key properties of tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 683.81 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 168896482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).