tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C24H35BrN6O4 — CID 166027128

About tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 166027128) has the molecular formula C24H35BrN6O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 166027128
• Molecular Formula: C24H35BrN6O4
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: Cn1c(N2[C@@H]3CC[C@H]2CC(C)(NC(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O
• InChI: InChI=1S/C24H35BrN6O4/c1-23(2,3)35-22(33)27-24(4)12-14-9-10-15(13-24)30(14)21-26-19-17(20(32)29(21)5)18(25)28-31(19)16-8-6-7-11-34-16/h14-16H,6-13H2,1-5H3,(H,27,33)/t14-,15+,16?,24?
• InChIKey: CMXBMIBOCZKSLD-REHHUQPGSA-N
• XLogP: 4.01
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 166027128) is tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cn1c(N2[C@@H]3CC[C@H]2CC(C)(NC(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O.

What is the InChIKey of tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is CMXBMIBOCZKSLD-REHHUQPGSA-N. The full InChI is InChI=1S/C24H35BrN6O4/c1-23(2,3)35-22(33)27-24(4)12-14-9-10-15(13-24)30(14)21-26-19-17(20(32)29(21)5)18(25)28-31(19)16-8-6-7-11-34-16/h14-16H,6-13H2,1-5H3,(H,27,33)/t14-,15+,16?,24?.

What are the key properties of tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[(1S,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 551.49 g/mol, XLogP of 4.01, 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,5R)-8-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 166027128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).