Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone

C₃₂H₄₅N₇O₂ — CID 167536921

About Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone

Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone (PubChem CID 167536921) has the molecular formula C₃₂H₄₅N₇O₂ and a molecular weight of 559.76 g/mol. Its IUPAC name is buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone.

Molecular Properties

• Compound Name: Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
• PubChem CID: 167536921
• Molecular Formula: C₃₂H₄₅N₇O₂
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.36
• IUPAC Name: buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
• SMILES: C=CC=C.Cc1ccc(CC(=O)C2CCCCN2)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12
• InChI: InChI=1S/C28H39N7O2.C4H6/c1-18(2)23-17-31-35-26(23)33-27(32-22-9-12-37-13-10-22)34-28(35)30-16-21-14-20(8-7-19(21)3)15-25(36)24-6-4-5-11-29-24;1-3-4-2/h7-8,14,17-18,22,24,29H,4-6,9-13,15-16H2,1-3H3,(H2,30,32,33,34);3-4H,1-2H2
• InChIKey: ARGQEZLYRPNGRA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The IUPAC name of Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone (CID 167536921) is buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone.

What is the SMILES notation for Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The canonical SMILES for Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone is C=CC=C.Cc1ccc(CC(=O)C2CCCCN2)cc1CNc1nc(NC2CCOCC2)nc2c(C(C)C)cnn12.

What is the InChIKey of Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

The InChIKey is ARGQEZLYRPNGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2.C4H6/c1-18(2)23-17-31-35-26(23)33-27(32-22-9-12-37-13-10-22)34-28(35)30-16-21-14-20(8-7-19(21)3)15-25(36)24-6-4-5-11-29-24;1-3-4-2/h7-8,14,17-18,22,24,29H,4-6,9-13,15-16H2,1-3H3,(H2,30,32,33,34);3-4H,1-2H2.

What are the key properties of Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone?

Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone has a molecular weight of 559.76 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone is sourced from PubChem (CID 167536921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167536921 — identifiers, structure, computed properties (public domain)

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