3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide

C27H33N9O2 — CID 145151029

About 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide

3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide (PubChem CID 145151029) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide
• PubChem CID: 145151029
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide
• SMILES: [H]/N=C(\C=N\C=C\C=C)C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C27H33N9O2/c1-4-5-11-29-17-23(28)25(37)32-21-8-6-7-19(14-21)15-30-27-35-26(33-20-9-12-38-13-10-20)34-24-22(18(2)3)16-31-36(24)27/h4-8,11,14,16-18,20,28H,1,9-10,12-13,15H2,2-3H3,(H,32,37)(H2,30,33,34,35)/b11-5+,28-23+,29-17+
• InChIKey: RVFTZNVALUCQBJ-BIPAVRNMSA-N
• XLogP: 4.18
• TPSA: 141.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide?

The IUPAC name of 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide (CID 145151029) is 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide.

What is the SMILES notation for 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide?

The canonical SMILES for 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide is [H]/N=C(\C=N\C=C\C=C)C(=O)Nc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide?

The InChIKey is RVFTZNVALUCQBJ-BIPAVRNMSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-4-5-11-29-17-23(28)25(37)32-21-8-6-7-19(14-21)15-30-27-35-26(33-20-9-12-38-13-10-20)34-24-22(18(2)3)16-31-36(24)27/h4-8,11,14,16-18,20,28H,1,9-10,12-13,15H2,2-3H3,(H,32,37)(H2,30,33,34,35)/b11-5+,28-23+,29-17+.

What are the key properties of 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide?

3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide has a molecular weight of 515.62 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 145151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).