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

C30H36FN6O5P — CID 135237581

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

1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate (PubChem CID 135237581) has the molecular formula C30H36FN6O5P and a molecular weight of 610.63 g/mol. Its IUPAC name is 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate.

Molecular Properties

• Compound Name: 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate
• PubChem CID: 135237581
• Molecular Formula: C30H36FN6O5P
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.25
• IUPAC Name: 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate
• SMILES: CCOP(=O)(OCC)OC(C)n1cc(-c2ccnc(F)c2)c2cc(-c3cncc(N(C)C(=O)C=CCN(C)C)c3)cnc21
• InChI: InChI=1S/C30H36FN6O5P/c1-7-40-43(39,41-8-2)42-21(3)37-20-27(22-11-12-33-28(31)16-22)26-15-24(18-34-30(26)37)23-14-25(19-32-17-23)36(6)29(38)10-9-13-35(4)5/h9-12,14-21H,7-8,13H2,1-6H3
• InChIKey: HLTJCHIZGNDSGS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 111.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate (CID 135237581) is 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate.

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

The canonical SMILES for 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate is CCOP(=O)(OCC)OC(C)n1cc(-c2ccnc(F)c2)c2cc(-c3cncc(N(C)C(=O)C=CCN(C)C)c3)cnc21.

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

The InChIKey is HLTJCHIZGNDSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN6O5P/c1-7-40-43(39,41-8-2)42-21(3)37-20-27(22-11-12-33-28(31)16-22)26-15-24(18-34-30(26)37)23-14-25(19-32-17-23)36(6)29(38)10-9-13-35(4)5/h9-12,14-21H,7-8,13H2,1-6H3.

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

1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate has a molecular weight of 610.63 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate is sourced from PubChem (CID 135237581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).