[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate

C26H24N5O6P — CID 135238231

About [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate

[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (PubChem CID 135238231) has the molecular formula C26H24N5O6P and a molecular weight of 533.48 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
• PubChem CID: 135238231
• Molecular Formula: C26H24N5O6P
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.15
• IUPAC Name: [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(O)OCC)c1
• InChI: InChI=1S/C26H24N5O6P/c1-4-25(32)30-20-9-18(10-22(12-20)35-3)19-11-23-24(17-6-7-28-21(8-17)13-27)15-31(26(23)29-14-19)16-37-38(33,34)36-5-2/h4,6-12,14-15H,1,5,16H2,2-3H3,(H,30,32)(H,33,34)
• InChIKey: PDAQDOSXLGYFPM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 148.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (CID 135238231) is [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate.

What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(O)OCC)c1.

What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

The InChIKey is PDAQDOSXLGYFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N5O6P/c1-4-25(32)30-20-9-18(10-22(12-20)35-3)19-11-23-24(17-6-7-28-21(8-17)13-27)15-31(26(23)29-14-19)16-37-38(33,34)36-5-2/h4,6-12,14-15H,1,5,16H2,2-3H3,(H,30,32)(H,33,34).

What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate?

[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate has a molecular weight of 533.48 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate is sourced from PubChem (CID 135238231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).