1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one

C28H34FN7O3 — CID 147389580

About 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one

1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 147389580) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 147389580
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC1C(=O)Cc1cc(F)cc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C28H34FN7O3/c1-4-25(38)35-8-5-23(35)24(37)14-18-11-19(13-20(29)12-18)15-30-28-34-27(32-21-6-9-39-10-7-21)33-26-22(17(2)3)16-31-36(26)28/h4,11-13,16-17,21,23H,1,5-10,14-15H2,2-3H3,(H2,30,32,33,34)
• InChIKey: DMPDWQKTYXUBLU-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one (CID 147389580) is 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC1C(=O)Cc1cc(F)cc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is DMPDWQKTYXUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-4-25(38)35-8-5-23(35)24(37)14-18-11-19(13-20(29)12-18)15-30-28-34-27(32-21-6-9-39-10-7-21)33-26-22(17(2)3)16-31-36(26)28/h4,11-13,16-17,21,23H,1,5-10,14-15H2,2-3H3,(H2,30,32,33,34).

What are the key properties of 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one?

1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 535.62 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 147389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).