N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

C78H84N24O5S — CID 159946496

About N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 159946496) has the molecular formula C78H84N24O5S and a molecular weight of 1469.76 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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 159946496
• Molecular Formula: C78H84N24O5S
• Molecular Weight: 1469.76 g/mol
• Exact Mass: 1468.68
• IUPAC Name: N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1
• InChI: InChI=1S/2C26H28N8O2.C26H28N8OS/c1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33;1-4-24(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;1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31);4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30);4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31)
• InChIKey: OBOBIVUJGCRIOZ-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 290.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.76
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (CID 159946496) is N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2cc(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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

The InChIKey is OBOBIVUJGCRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28N8O2.C26H28N8OS/c1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33;1-4-24(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;1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31);4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30);4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31).

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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 1469.76 g/mol, XLogP of 11.89, 21 rotatable bonds, 6 hydrogen bond donors, and 27 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]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 159946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).