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

C30H34N8O3 — CID 122517791

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

N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 122517791) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• PubChem CID: 122517791
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)cc1
• InChI: InChI=1S/C30H34N8O3/c1-5-26(39)32-21-11-9-20(10-12-21)28(40)33-22-7-6-8-23(17-22)34-29-36-30(41-24-13-15-37(4)16-14-24)35-27-25(19(2)3)18-31-38(27)29/h5-12,17-19,24H,1,13-16H2,2-4H3,(H,32,39)(H,33,40)(H,34,35,36)
• InChIKey: POKPJQCGBWWRNF-UHFFFAOYSA-N
• XLogP: 4.84
• 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	554.66
LogP ≤ 5	4.84
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-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The IUPAC name of N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 122517791) is N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

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

The canonical SMILES for N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)cc1.

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

The InChIKey is POKPJQCGBWWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-5-26(39)32-21-11-9-20(10-12-21)28(40)33-22-7-6-8-23(17-22)34-29-36-30(41-24-13-15-37(4)16-14-24)35-27-25(19(2)3)18-31-38(27)29/h5-12,17-19,24H,1,13-16H2,2-4H3,(H,32,39)(H,33,40)(H,34,35,36).

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

N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 554.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 122517791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).