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

C30H34N8O3 — CID 122517746

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

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide (PubChem CID 122517746) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide
• PubChem CID: 122517746
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1ccccc1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C30H34N8O3/c1-4-26(39)35-25-11-6-5-10-23(25)28(40)33-22-9-7-8-20(16-22)17-31-30-37-29(34-21-12-14-41-15-13-21)36-27-24(19(2)3)18-32-38(27)30/h4-11,16,18-19,21H,1,12-15,17H2,2-3H3,(H,33,40)(H,35,39)(H2,31,34,36,37)
• InChIKey: WXYJBUJBMFEFAX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
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-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide?

The IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide (CID 122517746) is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide.

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

The canonical SMILES for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

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

The InChIKey is WXYJBUJBMFEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-4-26(39)35-25-11-6-5-10-23(25)28(40)33-22-9-7-8-20(16-22)17-31-30-37-29(34-21-12-14-41-15-13-21)36-27-24(19(2)3)18-32-38(27)30/h4-11,16,18-19,21H,1,12-15,17H2,2-3H3,(H,33,40)(H,35,39)(H2,31,34,36,37).

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

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 554.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 122517746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).