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

C27H30FN6O5P — CID 135237673

About [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-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]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (PubChem CID 135237673) has the molecular formula C27H30FN6O5P and a molecular weight of 568.55 g/mol. Its IUPAC name is [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-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]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
• PubChem CID: 135237673
• Molecular Formula: C27H30FN6O5P
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.20
• IUPAC Name: [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-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(N(C)C(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C27H30FN6O5P/c1-5-38-40(36,37)39-18-34-17-24(19-8-9-30-25(28)13-19)23-12-21(15-31-27(23)34)20-11-22(16-29-14-20)33(4)26(35)7-6-10-32(2)3/h6-9,11-17H,5,10,18H2,1-4H3,(H,36,37)/b7-6+
• InChIKey: YRDARUFDBUQCQS-VOTSOKGWSA-N
• XLogP: 4.49
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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]-methylamino]-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]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate (CID 135237673) is [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-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]-methylamino]-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]-methylamino]-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(N(C)C(=O)/C=C/CN(C)C)c3)cnc21.

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

The InChIKey is YRDARUFDBUQCQS-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H30FN6O5P/c1-5-38-40(36,37)39-18-34-17-24(19-8-9-30-25(28)13-19)23-12-21(15-31-27(23)34)20-11-22(16-29-14-20)33(4)26(35)7-6-10-32(2)3/h6-9,11-17H,5,10,18H2,1-4H3,(H,36,37)/b7-6+.

What are the key properties of [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-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]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate has a molecular weight of 568.55 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 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]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate is sourced from PubChem (CID 135237673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).