1-[2-[2-[2-fluoro-3-[[[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 147174125

About 1-[2-[2-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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 147174125) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[2-[2-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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: 147174125
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[2-[2-[2-fluoro-3-[[[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)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1F
• InChI: InChI=1S/C28H34FN7O3/c1-4-24(38)35-11-8-22(35)23(37)14-18-6-5-7-19(25(18)29)15-30-28-34-27(32-20-9-12-39-13-10-20)33-26-21(17(2)3)16-31-36(26)28/h4-7,16-17,20,22H,1,8-15H2,2-3H3,(H2,30,32,33,34)
• InChIKey: BYHPKMUSCBXUMZ-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-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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 147174125) is 1-[2-[2-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1F.

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

What are the key properties of 1-[2-[2-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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-[2-fluoro-3-[[[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 147174125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).