N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

C24H21N7O2S — CID 155668875

About N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide

N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 155668875) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 155668875
• Molecular Formula: C24H21N7O2S
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.15
• IUPAC Name: N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cn(Cc5cnc(C)s5)nc4C)c3n2)c1
• InChI: InChI=1S/C24H21N7O2S/c1-4-21(32)28-16-6-5-7-17(8-16)33-22-11-27-24-23(29-22)19(10-26-24)20-13-31(30-14(20)2)12-18-9-25-15(3)34-18/h4-11,13H,1,12H2,2-3H3,(H,26,27)(H,28,32)
• InChIKey: KGIXHFJDVOKKCW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 155668875) is N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cn(Cc5cnc(C)s5)nc4C)c3n2)c1.

What is the InChIKey of N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is KGIXHFJDVOKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-4-21(32)28-16-6-5-7-17(8-16)33-22-11-27-24-23(29-22)19(10-26-24)20-13-31(30-14(20)2)12-18-9-25-15(3)34-18/h4-11,13H,1,12H2,2-3H3,(H,26,27)(H,28,32).

What are the key properties of N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 471.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 155668875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).