2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate

C27H30FN7O2S2 — CID 155514194

About 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate

2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate (PubChem CID 155514194) has the molecular formula C27H30FN7O2S2 and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

• Compound Name: 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
• PubChem CID: 155514194
• Molecular Formula: C27H30FN7O2S2
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.19
• IUPAC Name: 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C)CC4)cc3)ncc2F)c1
• InChI: InChI=1S/C27H30FN7O2S2/c1-3-24(36)30-20-5-4-6-21(17-20)31-25-23(28)18-29-26(33-25)32-19-7-9-22(10-8-19)37-15-16-39-27(38)35-13-11-34(2)12-14-35/h3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,29,31,32,33)
• InChIKey: XWPVCUNSIFCTKU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
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'}, {'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 4-methylpiperazine-1-carbodithioate?

The IUPAC name of 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate (CID 155514194) is 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate.

What is the SMILES notation for 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate?

The canonical SMILES for 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C)CC4)cc3)ncc2F)c1.

What is the InChIKey of 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate?

The InChIKey is XWPVCUNSIFCTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S2/c1-3-24(36)30-20-5-4-6-21(17-20)31-25-23(28)18-29-26(33-25)32-19-7-9-22(10-8-19)37-15-16-39-27(38)35-13-11-34(2)12-14-35/h3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,29,31,32,33).

What are the key properties of 2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate?

2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 567.72 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 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 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 155514194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).