(E)-5-(3-fluoropyrrolidin-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

C29H38FN7O2 — CID 160545654

About (E)-5-(3-fluoropyrrolidin-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-fluoropyrrolidin-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 160545654) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is (E)-5-(3-fluoropyrrolidin-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-fluoropyrrolidin-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: 160545654
• Molecular Formula: C29H38FN7O2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.31
• IUPAC Name: (E)-5-(3-fluoropyrrolidin-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/CN4CCC(F)C4)c3)nc(NC3CCOCC3)nc12
• InChI: InChI=1S/C29H38FN7O2/c1-20(2)26-18-32-37-27(26)34-28(33-24-9-13-39-14-10-24)35-29(37)31-17-22-6-3-5-21(15-22)16-25(38)7-4-11-36-12-8-23(30)19-36/h3-7,15,18,20,23-24H,8-14,16-17,19H2,1-2H3,(H2,31,33,34,35)/b7-4+
• InChIKey: QXJXRRPJZJPFQC-QPJJXVBHSA-N
• XLogP: 4.16
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.16
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-fluoropyrrolidin-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-fluoropyrrolidin-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 160545654) is (E)-5-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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/CN4CCC(F)C4)c3)nc(NC3CCOCC3)nc12.

What is the InChIKey of (E)-5-(3-fluoropyrrolidin-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 QXJXRRPJZJPFQC-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-20(2)26-18-32-37-27(26)34-28(33-24-9-13-39-14-10-24)35-29(37)31-17-22-6-3-5-21(15-22)16-25(38)7-4-11-36-12-8-23(30)19-36/h3-7,15,18,20,23-24H,8-14,16-17,19H2,1-2H3,(H2,31,33,34,35)/b7-4+.

What are the key properties of (E)-5-(3-fluoropyrrolidin-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-fluoropyrrolidin-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 535.67 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(3-fluoropyrrolidin-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 160545654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).