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

C18H24BrFN6O3S — CID 146323913

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

tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 146323913) has the molecular formula C18H24BrFN6O3S and a molecular weight of 503.40 g/mol. Its IUPAC name is tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-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-1-fluorosulfanyl-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 146323913
• Molecular Formula: C18H24BrFN6O3S
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.08
• IUPAC Name: tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-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)nn2SF)c1=O
• InChI: InChI=1S/C18H24BrFN6O3S/c1-18(2,3)29-17(28)24-8-10-6-5-7-11(9-24)25(10)16-21-14-12(15(27)23(16)4)13(19)22-26(14)30-20/h10-11H,5-9H2,1-4H3
• InChIKey: YDCOYYLQPSNIOG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-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-1-fluorosulfanyl-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 146323913) is tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-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-1-fluorosulfanyl-5-methyl-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-1-fluorosulfanyl-5-methyl-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)nn2SF)c1=O.

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

The InChIKey is YDCOYYLQPSNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN6O3S/c1-18(2,3)29-17(28)24-8-10-6-5-7-11(9-24)25(10)16-21-14-12(15(27)23(16)4)13(19)22-26(14)30-20/h10-11H,5-9H2,1-4H3.

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

tert-butyl 9-(3-bromo-1-fluorosulfanyl-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 3.25, 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-1-fluorosulfanyl-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 146323913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).