[5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate

C26H28FN6O5P — CID 135237566

About [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate

[5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (PubChem CID 135237566) has the molecular formula C26H28FN6O5P and a molecular weight of 554.52 g/mol. Its IUPAC name is [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
• PubChem CID: 135237566
• Molecular Formula: C26H28FN6O5P
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.18
• IUPAC Name: [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)OCn1cc(-c2ccnc(F)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C26H28FN6O5P/c1-4-37-39(35,36)38-17-33-16-23(18-7-8-29-24(27)12-18)22-11-20(14-30-26(22)33)19-10-21(15-28-13-19)31-25(34)6-5-9-32(2)3/h5-8,10-16H,4,9,17H2,1-3H3,(H,31,34)(H,35,36)/b6-5+
• InChIKey: CWFRCNYICNRQAU-AATRIKPKSA-N
• XLogP: 4.47
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The IUPAC name of [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (CID 135237566) is [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate.

What is the SMILES notation for [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The canonical SMILES for [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate is CCOP(=O)(O)OCn1cc(-c2ccnc(F)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21.

What is the InChIKey of [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The InChIKey is CWFRCNYICNRQAU-AATRIKPKSA-N. The full InChI is InChI=1S/C26H28FN6O5P/c1-4-37-39(35,36)38-17-33-16-23(18-7-8-29-24(27)12-18)22-11-20(14-30-26(22)33)19-10-21(15-28-13-19)31-25(34)6-5-9-32(2)3/h5-8,10-16H,4,9,17H2,1-3H3,(H,31,34)(H,35,36)/b6-5+.

What are the key properties of [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

[5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate has a molecular weight of 554.52 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate is sourced from PubChem (CID 135237566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).