tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H41N7O3 — CID 171798394

About tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798394) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798394
• Molecular Formula: C27H41N7O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.33
• IUPAC Name: tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(N3CC4(CCOCC4)C3)nc12
• InChI: InChI=1S/C27H41N7O3/c1-17(2)21-14-28-34-22(21)30-23(32-15-27(16-32)8-10-36-11-9-27)31-24(34)29-18-12-19-6-7-20(13-18)33(19)25(35)37-26(3,4)5/h14,17-20H,6-13,15-16H2,1-5H3,(H,29,30,31)
• InChIKey: YJPMJFXAOCQFCA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798394) is tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(N3CC4(CCOCC4)C3)nc12.

What is the InChIKey of tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YJPMJFXAOCQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-17(2)21-14-28-34-22(21)30-23(32-15-27(16-32)8-10-36-11-9-27)31-24(34)29-18-12-19-6-7-20(13-18)33(19)25(35)37-26(3,4)5/h14,17-20H,6-13,15-16H2,1-5H3,(H,29,30,31).

What are the key properties of tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).