(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H19F4N5O6 — CID 87646295

About (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87646295) has the molecular formula C25H19F4N5O6 and a molecular weight of 561.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 87646295
• Molecular Formula: C25H19F4N5O6
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.13
• IUPAC Name: (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C21H15F4N5O2.C4H4O4/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25;5-3(6)1-2-4(7)8/h2-11H,1H3,(H2,28,29,31);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: KTDYBRRFCYSVLC-WLHGVMLRSA-N
• XLogP: 5.27
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87646295) is (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KTDYBRRFCYSVLC-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H15F4N5O2.C4H4O4/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25;5-3(6)1-2-4(7)8/h2-11H,1H3,(H2,28,29,31);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 561.45 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87646295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).