4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide

C33H41N9O — CID 161376803

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (PubChem CID 161376803) has the molecular formula C33H41N9O and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
• PubChem CID: 161376803
• Molecular Formula: C33H41N9O
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.34
• IUPAC Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(NC4CCC(N(C)C)CC4)nc4c(C(C)C)cnn34)c2)cc1
• InChI: InChI=1S/C33H41N9O/c1-7-22(4)35-24-13-11-23(12-14-24)31(43)36-26-9-8-10-27(19-26)38-33-40-32(37-25-15-17-28(18-16-25)41(5)6)39-30-29(21(2)3)20-34-42(30)33/h7-14,19-21,25,28,35H,1,4,15-18H2,2-3,5-6H3,(H,36,43)(H2,37,38,39,40)
• InChIKey: PLXPSPCSNKNQEK-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 111.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
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 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?

The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (CID 161376803) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(NC4CCC(N(C)C)CC4)nc4c(C(C)C)cnn34)c2)cc1.

What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?

The InChIKey is PLXPSPCSNKNQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O/c1-7-22(4)35-24-13-11-23(12-14-24)31(43)36-26-9-8-10-27(19-26)38-33-40-32(37-25-15-17-28(18-16-25)41(5)6)39-30-29(21(2)3)20-34-42(30)33/h7-14,19-21,25,28,35H,1,4,15-18H2,2-3,5-6H3,(H,36,43)(H2,37,38,39,40).

What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?

4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide has a molecular weight of 579.75 g/mol, XLogP of 6.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 161376803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).