N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

C76H82N26O4S2 — CID 159852208

About N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 159852208) has the molecular formula C76H82N26O4S2 and a molecular weight of 1487.80 g/mol. Its IUPAC name is N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 159852208
• Molecular Formula: C76H82N26O4S2
• Molecular Weight: 1487.80 g/mol
• Exact Mass: 1486.65
• IUPAC Name: N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1
• InChI: InChI=1S/C26H28N8OS.C25H27N9O2.C25H27N9OS/c1-4-24(35)28-19-6-5-7-21(17-19)36-26-31-25(30-23-10-11-27-34(23)26)29-22-9-8-20(16-18(22)2)33-14-12-32(3)13-15-33;2*1-4-22(35)28-18-6-5-7-20(15-18)36-25-31-24(29-21-8-9-27-34(21)25)30-23-17(2)14-19(16-26-23)33-12-10-32(3)11-13-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30);2*4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H,26,29,30)
• InChIKey: NQBSLRZJVNBCNH-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 307.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1487.80
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 159852208) is N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.

What is the InChIKey of N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

The InChIKey is NQBSLRZJVNBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS.C25H27N9O2.C25H27N9OS/c1-4-24(35)28-19-6-5-7-21(17-19)36-26-31-25(30-23-10-11-27-34(23)26)29-22-9-8-20(16-18(22)2)33-14-12-32(3)13-15-33;2*1-4-22(35)28-18-6-5-7-20(15-18)36-25-31-24(29-21-8-9-27-34(21)25)30-23-17(2)14-19(16-26-23)33-12-10-32(3)11-13-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30);2*4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H,26,29,30).

What are the key properties of N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 1487.80 g/mol, XLogP of 11.04, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 159852208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).