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

C25H27N9O2S — CID 53303897

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

N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53303897) has the molecular formula C25H27N9O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• PubChem CID: 53303897
• Molecular Formula: C25H27N9O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Sc2nc(Nc3ncc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1
• InChI: InChI=1S/C25H27N9O2S/c1-4-22(35)28-17-6-5-7-19(14-17)37-25-31-24(29-21-8-9-27-34(21)25)30-23-20(36-3)15-18(16-26-23)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H,26,29,30)
• InChIKey: RPCHBYNXLMZQMN-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 53303897) is N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2nc(Nc3ncc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1.

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

The InChIKey is RPCHBYNXLMZQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2S/c1-4-22(35)28-17-6-5-7-19(14-17)37-25-31-24(29-21-8-9-27-34(21)25)30-23-20(36-3)15-18(16-26-23)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H,26,29,30).

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

N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 517.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53303897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).