2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate

C28H26FN7O2S2 — CID 155511219

About 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate

2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate (PubChem CID 155511219) has the molecular formula C28H26FN7O2S2 and a molecular weight of 575.70 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate
• PubChem CID: 155511219
• Molecular Formula: C28H26FN7O2S2
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.16
• IUPAC Name: 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccn4)cc3)ncc2F)c1
• InChI: InChI=1S/C28H26FN7O2S2/c1-2-25(37)33-20-7-5-8-21(16-20)34-26-24(29)18-31-27(36-26)35-19-9-11-23(12-10-19)38-14-15-40-28(39)32-17-22-6-3-4-13-30-22/h2-13,16,18H,1,14-15,17H2,(H,32,39)(H,33,37)(H2,31,34,35,36)
• InChIKey: OSTUJIPJSCUQGO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 113.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate (CID 155511219) is 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate.

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

The canonical SMILES for 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccn4)cc3)ncc2F)c1.

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

The InChIKey is OSTUJIPJSCUQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S2/c1-2-25(37)33-20-7-5-8-21(16-20)34-26-24(29)18-31-27(36-26)35-19-9-11-23(12-10-19)38-14-15-40-28(39)32-17-22-6-3-4-13-30-22/h2-13,16,18H,1,14-15,17H2,(H,32,39)(H,33,37)(H2,31,34,35,36).

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

2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate has a molecular weight of 575.70 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 155511219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).