N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide

C27H33FN8O3 — CID 122517719

About N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide

N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide (PubChem CID 122517719) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
• PubChem CID: 122517719
• Molecular Formula: C27H33FN8O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
• SMILES: C=CC(=O)N1CCC1C(=O)Nc1ccc(F)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C27H33FN8O3/c1-4-23(37)35-10-7-22(35)25(38)31-19-5-6-21(28)17(13-19)14-29-27-34-26(32-18-8-11-39-12-9-18)33-24-20(16(2)3)15-30-36(24)27/h4-6,13,15-16,18,22H,1,7-12,14H2,2-3H3,(H,31,38)(H2,29,32,33,34)
• InChIKey: MKUCXSXCVTWRCQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
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 N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide?

The IUPAC name of N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide (CID 122517719) is N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide.

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

The canonical SMILES for N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide is C=CC(=O)N1CCC1C(=O)Nc1ccc(F)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

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

The InChIKey is MKUCXSXCVTWRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-4-23(37)35-10-7-22(35)25(38)31-19-5-6-21(28)17(13-19)14-29-27-34-26(32-18-8-11-39-12-9-18)33-24-20(16(2)3)15-30-36(24)27/h4-6,13,15-16,18,22H,1,7-12,14H2,2-3H3,(H,31,38)(H2,29,32,33,34).

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

N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide is sourced from PubChem (CID 122517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).