tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate

C24H35BrN6O4 — CID 146323941

About tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate

tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate (PubChem CID 146323941) has the molecular formula C24H35BrN6O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate
• PubChem CID: 146323941
• Molecular Formula: C24H35BrN6O4
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate
• SMILES: Cn1c(N2C[C@@H]3CC[C@H](C2)[C@H](NC(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O
• InChI: InChI=1S/C24H35BrN6O4/c1-24(2,3)35-23(33)26-16-11-14-8-9-15(16)13-30(12-14)22-27-20-18(21(32)29(22)4)19(25)28-31(20)17-7-5-6-10-34-17/h14-17H,5-13H2,1-4H3,(H,26,33)/t14-,15-,16-,17?/m1/s1
• InChIKey: DQLHQXRAEWWQRJ-HJNZIYBASA-N
• XLogP: 3.72
• 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	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate (CID 146323941) is tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate is Cn1c(N2C[C@@H]3CC[C@H](C2)[C@H](NC(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2C2CCCCO2)c1=O.

What is the InChIKey of tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate?

The InChIKey is DQLHQXRAEWWQRJ-HJNZIYBASA-N. The full InChI is InChI=1S/C24H35BrN6O4/c1-24(2,3)35-23(33)26-16-11-14-8-9-15(16)13-30(12-14)22-27-20-18(21(32)29(22)4)19(25)28-31(20)17-7-5-6-10-34-17/h14-17H,5-13H2,1-4H3,(H,26,33)/t14-,15-,16-,17?/m1/s1.

What are the key properties of tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate?

tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate has a molecular weight of 551.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,5R,6R)-3-[3-bromo-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.2.2]nonan-6-yl]carbamate is sourced from PubChem (CID 146323941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).