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

C27H25N7O2 — CID 155668861

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

N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (PubChem CID 155668861) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 155668861
• Molecular Formula: C27H25N7O2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)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(Cc5ccccn5)nc4C(C)C)c3n2)c1
• InChI: InChI=1S/C27H25N7O2/c1-4-23(35)31-18-9-7-10-20(12-18)36-24-14-30-27-26(32-24)21(13-29-27)22-16-34(33-25(22)17(2)3)15-19-8-5-6-11-28-19/h4-14,16-17H,1,15H2,2-3H3,(H,29,30)(H,31,35)
• InChIKey: SXHFWYNUTFPEEC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide (CID 155668861) is N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)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-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)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(Cc5ccccn5)nc4C(C)C)c3n2)c1.

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

The InChIKey is SXHFWYNUTFPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-4-23(35)31-18-9-7-10-20(12-18)36-24-14-30-27-26(32-24)21(13-29-27)22-16-34(33-25(22)17(2)3)15-19-8-5-6-11-28-19/h4-14,16-17H,1,15H2,2-3H3,(H,29,30)(H,31,35).

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

N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 479.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-[3-propan-2-yl-1-(pyridin-2-ylmethyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 155668861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).