tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C22H31BrN6O4 — CID 166027194

About tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 166027194) has the molecular formula C22H31BrN6O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 166027194
• Molecular Formula: C22H31BrN6O4
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.16
• IUPAC Name: tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: Cn1c(N2C[C@@H]3CC[C@H]2[C@H]3NC(=O)OC(C)(C)C)nc2c(c(Br)nn2C2CCCCO2)c1=O
• InChI: InChI=1S/C22H31BrN6O4/c1-22(2,3)33-21(31)24-16-12-8-9-13(16)28(11-12)20-25-18-15(19(30)27(20)4)17(23)26-29(18)14-7-5-6-10-32-14/h12-14,16H,5-11H2,1-4H3,(H,24,31)/t12-,13-,14?,16-/m0/s1
• InChIKey: LACKUZLWUFWPDL-LVZSKQQMSA-N
• XLogP: 3.08
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 166027194) is tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is Cn1c(N2C[C@@H]3CC[C@H]2[C@H]3NC(=O)OC(C)(C)C)nc2c(c(Br)nn2C2CCCCO2)c1=O.

What is the InChIKey of tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is LACKUZLWUFWPDL-LVZSKQQMSA-N. The full InChI is InChI=1S/C22H31BrN6O4/c1-22(2,3)33-21(31)24-16-12-8-9-13(16)28(11-12)20-25-18-15(19(30)27(20)4)17(23)26-29(18)14-7-5-6-10-32-14/h12-14,16H,5-11H2,1-4H3,(H,24,31)/t12-,13-,14?,16-/m0/s1.

What are the key properties of tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 523.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S,7S)-2-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 166027194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).