N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C27H27N7O2 — CID 156833669

About N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156833669) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 156833669
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(C(=C/N)/C=N/C4COC4)cc23)ccc1C
• InChI: InChI=1S/C27H27N7O2/c1-4-24(35)32-23-8-17(6-5-16(23)2)25-22-7-18(19(9-28)11-29-21-14-36-15-21)10-30-27(22)33-26(25)20-12-31-34(3)13-20/h4-13,21H,1,14-15,28H2,2-3H3,(H,30,33)(H,32,35)/b19-9+,29-11+
• InChIKey: RRQUILFDELNPQP-BTKXMWRSSA-N
• XLogP: 3.83
• TPSA: 123.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156833669) is N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(C(=C/N)/C=N/C4COC4)cc23)ccc1C.

What is the InChIKey of N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is RRQUILFDELNPQP-BTKXMWRSSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-4-24(35)32-23-8-17(6-5-16(23)2)25-22-7-18(19(9-28)11-29-21-14-36-15-21)10-30-27(22)33-26(25)20-12-31-34(3)13-20/h4-13,21H,1,14-15,28H2,2-3H3,(H,30,33)(H,32,35)/b19-9+,29-11+.

What are the key properties of N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 481.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).