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

C29H34FN6O5P — CID 135238202

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 diethyl 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 diethyl phosphate (PubChem CID 135238202) has the molecular formula C29H34FN6O5P and a molecular weight of 596.60 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 diethyl 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 diethyl phosphate
• PubChem CID: 135238202
• Molecular Formula: C29H34FN6O5P
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.23
• 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 diethyl phosphate
• SMILES: CCOP(=O)(OCC)OCn1cc(-c2ccnc(F)c2)c2cc(-c3cncc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C29H34FN6O5P/c1-6-39-42(38,40-7-2)41-20-36-19-26(21-10-11-32-27(30)15-21)25-14-23(17-33-29(25)36)22-13-24(18-31-16-22)35(5)28(37)9-8-12-34(3)4/h8-11,13-19H,6-7,12,20H2,1-5H3/b9-8+
• InChIKey: AJAKJNQKVKSSRP-CMDGGOBGSA-N
• XLogP: 5.54
• TPSA: 111.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	5.54
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 [5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl diethyl 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 diethyl phosphate (CID 135238202) 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 diethyl 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 diethyl 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 diethyl phosphate is CCOP(=O)(OCC)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 diethyl phosphate?

The InChIKey is AJAKJNQKVKSSRP-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H34FN6O5P/c1-6-39-42(38,40-7-2)41-20-36-19-26(21-10-11-32-27(30)15-21)25-14-23(17-33-29(25)36)22-13-24(18-31-16-22)35(5)28(37)9-8-12-34(3)4/h8-11,13-19H,6-7,12,20H2,1-5H3/b9-8+.

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 diethyl 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 diethyl phosphate has a molecular weight of 596.60 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 10 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 diethyl phosphate is sourced from PubChem (CID 135238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).