(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one

C24H36BrN7O2 — CID 166679722

IUPAC(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCCC3CCN(C(=O)/C=C/CBr)CC3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C24H36BrN7O2/c1-17(2)20-16-27-32-22(20)29-23(28-19-8-14-34-15-9-19)30-24(32)26-11-5-18-6-12-31(13-7-18)21(33)4-3-10-25/h3-4,16-19H,5-15H2,1-2H3,(H2,26,28,29,30)/b4-3+
InChIKeyKEHIOFKKAYIYGX-ONEGZZNKSA-N
MW534.50 g/mol
LogP3.83
Rot. Bonds9

About (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one

(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 166679722) has the molecular formula C24H36BrN7O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one
PubChem CID166679722
Molecular FormulaC24H36BrN7O2
Molecular Weight534.50 g/mol
Exact Mass533.21
IUPAC Name(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCCC3CCN(C(=O)/C=C/CBr)CC3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C24H36BrN7O2/c1-17(2)20-16-27-32-22(20)29-23(28-19-8-14-34-15-9-19)30-24(32)26-11-5-18-6-12-31(13-7-18)21(33)4-3-10-25/h3-4,16-19H,5-15H2,1-2H3,(H2,26,28,29,30)/b4-3+
InChIKeyKEHIOFKKAYIYGX-ONEGZZNKSA-N
XLogP3.83
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one (CID 166679722) is (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one is CC(C)c1cnn2c(NCCC3CCN(C(=O)/C=C/CBr)CC3)nc(NC3CCOCC3)nc12.
What is the InChIKey of (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is KEHIOFKKAYIYGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H36BrN7O2/c1-17(2)20-16-27-32-22(20)29-23(28-19-8-14-34-15-9-19)30-24(32)26-11-5-18-6-12-31(13-7-18)21(33)4-3-10-25/h3-4,16-19H,5-15H2,1-2H3,(H2,26,28,29,30)/b4-3+.
What are the key properties of (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one?
(E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 534.50 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1-[4-[2-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).