N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

C55H61N15O3S — CID 123699790

About N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 123699790) has the molecular formula C55H61N15O3S and a molecular weight of 1012.26 g/mol. Its IUPAC name is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 123699790
• Molecular Formula: C55H61N15O3S
• Molecular Weight: 1012.26 g/mol
• Exact Mass: 1011.48
• IUPAC Name: N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
• InChI: InChI=1S/C28H31N7OS.C27H30N8O2/c1-5-26(36)30-21-7-6-8-22(17-21)37-28-33-27(32-25-9-12-29-35(25)28)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20;1-5-24(36)30-20-7-6-8-21(16-20)37-27-33-26(31-23-9-12-28-35(23)27)32-25-17(2)15-22(18(3)29-25)19-10-13-34(4)14-11-19/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,32);5-9,12,15-16,19H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32)
• InChIKey: ZTBQWLAAZQLOMC-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 197.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.26
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 123699790) is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.

What is the InChIKey of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is ZTBQWLAAZQLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS.C27H30N8O2/c1-5-26(36)30-21-7-6-8-22(17-21)37-28-33-27(32-25-9-12-29-35(25)28)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20;1-5-24(36)30-20-7-6-8-21(16-20)37-27-33-26(31-23-9-12-28-35(23)27)32-25-17(2)15-22(18(3)29-25)19-10-13-34(4)14-11-19/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,32);5-9,12,15-16,19H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1012.26 g/mol, XLogP of 10.18, 14 rotatable bonds, 4 hydrogen bond donors, and 17 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[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 123699790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).