(E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile

C28H23FN6O3 — CID 134282851

About (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile

(E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile (PubChem CID 134282851) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile
• PubChem CID: 134282851
• Molecular Formula: C28H23FN6O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.18
• IUPAC Name: (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile
• SMILES: C/C=C(\C#N)C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4F)c23)C1
• InChI: InChI=1S/C28H23FN6O3/c1-2-17(13-30)28(37)35-11-10-18(15-35)34-27-24-22(14-31-26(24)32-16-33-27)25(36)21-9-8-20(12-23(21)29)38-19-6-4-3-5-7-19/h2-9,12,14,16,18H,10-11,15H2,1H3,(H2,31,32,33,34)/b17-2+
• InChIKey: NDZCWFWXLFGDBP-LAZPYJJCSA-N
• XLogP: 4.60
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile?

The IUPAC name of (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile (CID 134282851) is (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile.

What is the SMILES notation for (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile?

The canonical SMILES for (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile is C/C=C(\C#N)C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4F)c23)C1.

What is the InChIKey of (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile?

The InChIKey is NDZCWFWXLFGDBP-LAZPYJJCSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-2-17(13-30)28(37)35-11-10-18(15-35)34-27-24-22(14-31-26(24)32-16-33-27)25(36)21-9-8-20(12-23(21)29)38-19-6-4-3-5-7-19/h2-9,12,14,16,18H,10-11,15H2,1H3,(H2,31,32,33,34)/b17-2+.

What are the key properties of (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile?

(E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile has a molecular weight of 510.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile is sourced from PubChem (CID 134282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).