N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

C26H23N7O — CID 122421655

About N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (PubChem CID 122421655) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• PubChem CID: 122421655
• Molecular Formula: C26H23N7O
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.20
• IUPAC Name: N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(NC)c4)c3c2)cc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C26H23N7O/c1-4-25(34)32-21-8-17(7-18(9-21)20-13-31-33(3)15-20)19-10-22-23(14-30-26(22)29-12-19)16-5-6-28-24(11-16)27-2/h4-15H,1H2,2-3H3,(H,27,28)(H,29,30)(H,32,34)
• InChIKey: BJNYKLGQTXTANG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (CID 122421655) is N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(NC)c4)c3c2)cc(-c2cnn(C)c2)c1.

What is the InChIKey of N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The InChIKey is BJNYKLGQTXTANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-4-25(34)32-21-8-17(7-18(9-21)20-13-31-33(3)15-20)19-10-22-23(14-30-26(22)29-12-19)16-5-6-28-24(11-16)27-2/h4-15H,1H2,2-3H3,(H,27,28)(H,29,30)(H,32,34).

What are the key properties of N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 449.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).