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

C29H37FN8O3 — CID 122536941

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

N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 122536941) has the molecular formula C29H37FN8O3 and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide
• PubChem CID: 122536941
• Molecular Formula: C29H37FN8O3
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide
• SMILES: C=CC(=O)N1CCCCC1C(=O)Nc1cc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)ccc1F
• InChI: InChI=1S/C29H37FN8O3/c1-4-25(39)37-12-6-5-7-24(37)27(40)34-23-15-19(8-9-22(23)30)16-31-29-36-28(33-20-10-13-41-14-11-20)35-26-21(18(2)3)17-32-38(26)29/h4,8-9,15,17-18,20,24H,1,5-7,10-14,16H2,2-3H3,(H,34,40)(H2,31,33,35,36)
• InChIKey: JHUHPSALXXQVAT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.10
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-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide?

The IUPAC name of N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide (CID 122536941) is N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide.

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

The canonical SMILES for N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N1CCCCC1C(=O)Nc1cc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)ccc1F.

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

The InChIKey is JHUHPSALXXQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O3/c1-4-25(39)37-12-6-5-7-24(37)27(40)34-23-15-19(8-9-22(23)30)16-31-29-36-28(33-20-10-13-41-14-11-20)35-26-21(18(2)3)17-32-38(26)29/h4,8-9,15,17-18,20,24H,1,5-7,10-14,16H2,2-3H3,(H,34,40)(H2,31,33,35,36).

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

N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 122536941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).