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

C30H40N8O3 — CID 122517738

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

N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 122517738) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
• PubChem CID: 122517738
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(C(=O)Nc2cccc(C(C)Nc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C30H40N8O3/c1-5-26(39)37-13-7-9-22(18-37)28(40)33-24-10-6-8-21(16-24)20(4)32-30-36-29(34-23-11-14-41-15-12-23)35-27-25(19(2)3)17-31-38(27)30/h5-6,8,10,16-17,19-20,22-23H,1,7,9,11-15,18H2,2-4H3,(H,33,40)(H2,32,34,35,36)
• InChIKey: ILXGDLOHOSSAFU-UHFFFAOYSA-N
• XLogP: 4.37
• 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	560.70
LogP ≤ 5	4.37
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-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The IUPAC name of N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 122517738) is N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2cccc(C(C)Nc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.

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

The InChIKey is ILXGDLOHOSSAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-5-26(39)37-13-7-9-22(18-37)28(40)33-24-10-6-8-21(16-24)20(4)32-30-36-29(34-23-11-14-41-15-12-23)35-27-25(19(2)3)17-31-38(27)30/h5-6,8,10,16-17,19-20,22-23H,1,7,9,11-15,18H2,2-4H3,(H,33,40)(H2,32,34,35,36).

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

N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 122517738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).