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

C52H56N16O3S — CID 123348835

About 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-[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 123348835) has the molecular formula C52H56N16O3S and a molecular weight of 985.20 g/mol. Its IUPAC name is 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-[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: 123348835
• Molecular Formula: C52H56N16O3S
• Molecular Weight: 985.20 g/mol
• Exact Mass: 984.44
• IUPAC Name: 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(Sc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1
• InChI: InChI=1S/C26H28N8O2.C26H28N8OS/c2*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/h2*4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31)
• InChIKey: YUCKNJMRYNHARD-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 190.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-[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 123348835) is 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-[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-[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(Sc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.

What is the InChIKey of 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 YUCKNJMRYNHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2.C26H28N8OS/c2*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/h2*4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31).

What are the key properties of 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-[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 985.20 g/mol, XLogP of 8.05, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 123348835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).