N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

C26H28N8O2S — CID 53303895

About N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53303895) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[3-[5-[[3-methoxy-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-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 53303895
• Molecular Formula: C26H28N8O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Sc2cc(Nc3ncc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1
• InChI: InChI=1S/C26H28N8O2S/c1-4-24(35)29-18-6-5-7-20(14-18)37-25-16-22(30-23-8-9-28-34(23)25)31-26-21(36-3)15-19(17-27-26)33-12-10-32(2)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31)
• InChIKey: NSZFJPBBKFOCIL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxy-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-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (CID 53303895) is N-[3-[5-[[3-methoxy-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-methoxy-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-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2cc(Nc3ncc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1.

What is the InChIKey of N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

The InChIKey is NSZFJPBBKFOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-4-24(35)29-18-6-5-7-20(14-18)37-25-16-22(30-23-8-9-28-34(23)25)31-26-21(36-3)15-19(17-27-26)33-12-10-32(2)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31).

What are the key properties of N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?

N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 516.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53303895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).