(E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one

C30H40FN7O2 — CID 157089861

About (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one

(E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one (PubChem CID 157089861) has the molecular formula C30H40FN7O2 and a molecular weight of 549.70 g/mol. Its IUPAC name is (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
• PubChem CID: 157089861
• Molecular Formula: C30H40FN7O2
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.32
• IUPAC Name: (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
• SMILES: CC(C)c1cnn2c(NCc3cccc(CC(=O)/C=C/CN4CCCC(F)C4)c3)nc(NC3CCOCC3)nc12
• InChI: InChI=1S/C30H40FN7O2/c1-21(2)27-19-33-38-28(27)35-29(34-25-10-14-40-15-11-25)36-30(38)32-18-23-7-3-6-22(16-23)17-26(39)9-5-13-37-12-4-8-24(31)20-37/h3,5-7,9,16,19,21,24-25H,4,8,10-15,17-18,20H2,1-2H3,(H2,32,34,35,36)/b9-5+
• InChIKey: AENPMKNMPHKYRB-WEVVVXLNSA-N
• XLogP: 4.55
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.55
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 (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one?

The IUPAC name of (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one (CID 157089861) is (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one.

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

The canonical SMILES for (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one is CC(C)c1cnn2c(NCc3cccc(CC(=O)/C=C/CN4CCCC(F)C4)c3)nc(NC3CCOCC3)nc12.

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

The InChIKey is AENPMKNMPHKYRB-WEVVVXLNSA-N. The full InChI is InChI=1S/C30H40FN7O2/c1-21(2)27-19-33-38-28(27)35-29(34-25-10-14-40-15-11-25)36-30(38)32-18-23-7-3-6-22(16-23)17-26(39)9-5-13-37-12-4-8-24(31)20-37/h3,5-7,9,16,19,21,24-25H,4,8,10-15,17-18,20H2,1-2H3,(H2,32,34,35,36)/b9-5+.

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

(E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one has a molecular weight of 549.70 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 157089861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).