N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide

C80H87N23O5S — CID 159488852

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

N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 159488852) has the molecular formula C80H87N23O5S and a molecular weight of 1482.80 g/mol. Its IUPAC name is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 159488852
• Molecular Formula: C80H87N23O5S
• Molecular Weight: 1482.80 g/mol
• Exact Mass: 1481.70
• IUPAC Name: N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nn3nccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nn3nccc23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nn3nccc23)c1
• InChI: InChI=1S/C28H31N7O2.C26H28N8O2.C26H28N8OS/c1-5-26(36)30-21-7-6-8-22(17-21)37-27-25-9-12-29-35(25)33-28(32-27)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20;2*1-4-24(35)28-19-6-5-7-21(17-19)36-25-23-10-11-27-34(23)31-26(30-25)29-22-9-8-20(16-18(22)2)33-14-12-32(3)13-15-33/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,33);2*4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,31)
• InChIKey: LXXSWGVYBOZZDJ-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 287.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.80
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 159488852) is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nn3nccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nn3nccc23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3C)nn3nccc23)c1.

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

The InChIKey is LXXSWGVYBOZZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2.C26H28N8O2.C26H28N8OS/c1-5-26(36)30-21-7-6-8-22(17-21)37-27-25-9-12-29-35(25)33-28(32-27)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20;2*1-4-24(35)28-19-6-5-7-21(17-19)36-25-23-10-11-27-34(23)31-26(30-25)29-22-9-8-20(16-18(22)2)33-14-12-32(3)13-15-33/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,33);2*4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,31).

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

N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 1482.80 g/mol, XLogP of 13.26, 21 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[5,1-f][1,2,4]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 159488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).