tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

C23H33BrN6O4 — CID 166027239

About tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 166027239) has the molecular formula C23H33BrN6O4 and a molecular weight of 537.46 g/mol. Its IUPAC name is tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 166027239
• Molecular Formula: C23H33BrN6O4
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.17
• IUPAC Name: tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O
• InChI: InChI=1S/C23H33BrN6O4/c1-23(2,3)34-22(32)28-12-14-8-7-9-15(13-28)29(14)21-25-19-17(20(31)27(21)4)18(24)26-30(19)16-10-5-6-11-33-16/h14-16H,5-13H2,1-4H3
• InChIKey: BPAUDEZZYPBEOH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 166027239) is tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is Cn1c(N2C3CCCC2CN(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O.

What is the InChIKey of tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is BPAUDEZZYPBEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN6O4/c1-23(2,3)34-22(32)28-12-14-8-7-9-15(13-28)29(14)21-25-19-17(20(31)27(21)4)18(24)26-30(19)16-10-5-6-11-33-16/h14-16H,5-13H2,1-4H3.

What are the key properties of tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 537.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 166027239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).