(1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H40N8O3 — CID 171798543

About (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798543) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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: (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798543
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC#CCN1CC(OC(=O)N2C3CCC2CC(Nc2nc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C28H40N8O3/c1-4-5-10-34-16-23(17-34)39-28(37)35-21-6-7-22(35)14-20(13-21)31-27-33-26(30-19-8-11-38-12-9-19)32-25-24(18(2)3)15-29-36(25)27/h15,18-23H,6-14,16-17H2,1-3H3,(H2,30,31,32,33)
• InChIKey: CTMFSFLOQWZUQE-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798543) is (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC#CCN1CC(OC(=O)N2C3CCC2CC(Nc2nc(NC4CCOCC4)nc4c(C(C)C)cnn24)C3)C1.

What is the InChIKey of (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 CTMFSFLOQWZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-4-5-10-34-16-23(17-34)39-28(37)35-21-6-7-22(35)14-20(13-21)31-27-33-26(30-19-8-11-38-12-9-19)32-25-24(18(2)3)15-29-36(25)27/h15,18-23H,6-14,16-17H2,1-3H3,(H2,30,31,32,33).

What are the key properties of (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

(1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 536.68 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-but-2-ynylazetidin-3-yl) 3-[[2-(oxan-4-ylamino)-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 171798543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).