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

C28H26FN7O2S2 — CID 155511219

IUPAC2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccn4)cc3)ncc2F)c1
InChIInChI=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)
InChIKeyOSTUJIPJSCUQGO-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.81
Rot. Bonds12

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 Name2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate
PubChem CID155511219
Molecular FormulaC28H26FN7O2S2
Molecular Weight575.70 g/mol
Exact Mass575.16
IUPAC Name2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-(pyridin-2-ylmethyl)carbamodithioate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccccn4)cc3)ncc2F)c1
InChIInChI=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)
InChIKeyOSTUJIPJSCUQGO-UHFFFAOYSA-N
XLogP5.81
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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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).