2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate

C26H28F2N6O4 — CID 123985771

About 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate

2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 123985771) has the molecular formula C26H28F2N6O4 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 123985771
• Molecular Formula: C26H28F2N6O4
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC(=O)[C@@H](N)C(C)C)c(F)c3)ncc2F)c1
• InChI: InChI=1S/C26H28F2N6O4/c1-4-22(35)31-16-6-5-7-17(12-16)32-24-20(28)14-30-26(34-24)33-18-8-9-21(19(27)13-18)37-10-11-38-25(36)23(29)15(2)3/h4-9,12-15,23H,1,10-11,29H2,2-3H3,(H,31,35)(H2,30,32,33,34)/t23-/m0/s1
• InChIKey: YPSPUGYYQSCKHP-QHCPKHFHSA-N
• XLogP: 4.27
• TPSA: 140.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate (CID 123985771) is 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC(=O)[C@@H](N)C(C)C)c(F)c3)ncc2F)c1.

What is the InChIKey of 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is YPSPUGYYQSCKHP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F2N6O4/c1-4-22(35)31-16-6-5-7-17(12-16)32-24-20(28)14-30-26(34-24)33-18-8-9-21(19(27)13-18)37-10-11-38-25(36)23(29)15(2)3/h4-9,12-15,23H,1,10-11,29H2,2-3H3,(H,31,35)(H2,30,32,33,34)/t23-/m0/s1.

What are the key properties of 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate?

2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 526.54 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 123985771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).