[1-(4-hydroxybut-2-ynoyl)azetidin-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

C28H38N8O5 — CID 171798379

IUPAC[1-(4-hydroxybut-2-ynoyl)azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)C#CCO)C3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C28H38N8O5/c1-17(2)23-14-29-36-25(23)32-26(30-18-7-10-40-11-8-18)33-27(36)31-19-12-20-5-6-21(13-19)35(20)28(39)41-22-15-34(16-22)24(38)4-3-9-37/h14,17-22,37H,5-13,15-16H2,1-2H3,(H2,30,31,32,33)
InChIKeyHQGDCZUMJXFBAP-UHFFFAOYSA-N
MW566.66 g/mol
LogP1.59
Rot. Bonds6

About [1-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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 171798379) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is [1-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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 CID171798379
Molecular FormulaC28H38N8O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Name[1-(4-hydroxybut-2-ynoyl)azetidin-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
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)C#CCO)C3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C28H38N8O5/c1-17(2)23-14-29-36-25(23)32-26(30-18-7-10-40-11-8-18)33-27(36)31-19-12-20-5-6-21(13-19)35(20)28(39)41-22-15-34(16-22)24(38)4-3-9-37/h14,17-22,37H,5-13,15-16H2,1-2H3,(H2,30,31,32,33)
InChIKeyHQGDCZUMJXFBAP-UHFFFAOYSA-N
XLogP1.59
TPSA146.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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 171798379) is [1-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)C#CCO)C3)nc(NC3CCOCC3)nc12.
What is the InChIKey of [1-(4-hydroxybut-2-ynoyl)azetidin-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 HQGDCZUMJXFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-17(2)23-14-29-36-25(23)32-26(30-18-7-10-40-11-8-18)33-27(36)31-19-12-20-5-6-21(13-19)35(20)28(39)41-22-15-34(16-22)24(38)4-3-9-37/h14,17-22,37H,5-13,15-16H2,1-2H3,(H2,30,31,32,33).
What are the key properties of [1-(4-hydroxybut-2-ynoyl)azetidin-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-(4-hydroxybut-2-ynoyl)azetidin-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 566.66 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxybut-2-ynoyl)azetidin-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 171798379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).