3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C27H35BrN6O4 — CID 146222118

About 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate

3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 146222118) has the molecular formula C27H35BrN6O4 and a molecular weight of 587.52 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 146222118
• Molecular Formula: C27H35BrN6O4
• Molecular Weight: 587.52 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
• SMILES: C1NCC2CC12.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)CC1
• InChI: InChI=1S/C22H26BrN5O4.C5H9N/c1-21(2,3)32-20(30)26-10-8-22(31,9-11-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-15(23)5-7-16;1-4-2-6-3-5(1)4/h4-7,12,14,31H,8-11,13H2,1-3H3;4-6H,1-3H2
• InChIKey: UQLBWJCNDLBMPM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 146222118) is 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is C1NCC2CC12.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)CC1.

What is the InChIKey of 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is UQLBWJCNDLBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4.C5H9N/c1-21(2,3)32-20(30)26-10-8-22(31,9-11-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-15(23)5-7-16;1-4-2-6-3-5(1)4/h4-7,12,14,31H,8-11,13H2,1-3H3;4-6H,1-3H2.

What are the key properties of 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate?

3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 587.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexane;tert-butyl 4-[[1-(4-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 146222118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).