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

C27H29F2N5O4 — CID 89432675

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

[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate (PubChem CID 89432675) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
• PubChem CID: 89432675
• Molecular Formula: C27H29F2N5O4
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(O[C@H](C)COC(=O)CC(C)C)c(F)c3)ncc2F)c1
• InChI: InChI=1S/C27H29F2N5O4/c1-5-24(35)31-18-7-6-8-19(12-18)32-26-22(29)14-30-27(34-26)33-20-9-10-23(21(28)13-20)38-17(4)15-37-25(36)11-16(2)3/h5-10,12-14,16-17H,1,11,15H2,2-4H3,(H,31,35)(H2,30,32,33,34)/t17-/m1/s1
• InChIKey: JFOAPPRVNBKFHG-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate (CID 89432675) is [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate.

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

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

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

The InChIKey is JFOAPPRVNBKFHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-5-24(35)31-18-7-6-8-19(12-18)32-26-22(29)14-30-27(34-26)33-20-9-10-23(21(28)13-20)38-17(4)15-37-25(36)11-16(2)3/h5-10,12-14,16-17H,1,11,15H2,2-4H3,(H,31,35)(H2,30,32,33,34)/t17-/m1/s1.

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

[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate has a molecular weight of 525.56 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate is sourced from PubChem (CID 89432675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).