ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C35H38F5N9O4S — CID 123226254

About ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 123226254) has the molecular formula C35H38F5N9O4S and a molecular weight of 775.80 g/mol. Its IUPAC name is ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 123226254
• Molecular Formula: C35H38F5N9O4S
• Molecular Weight: 775.80 g/mol
• Exact Mass: 775.27
• IUPAC Name: ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN3CCN(C)CC3)n2)c1
• InChI: InChI=1S/C35H38F5N9O4S/c1-4-53-34(51)47-54(3,52)25-7-5-6-24(20-25)43-32-42-21-26(31(46-32)41-12-13-49-16-14-48(2)15-17-49)22-8-11-29(28(37)18-22)44-33(50)45-30-19-23(35(38,39)40)9-10-27(30)36/h5-11,18-21H,3-4,12-17H2,1-2H3,(H2,44,45,50)(H,47,51,52)(H2,41,42,43,46)
• InChIKey: YFTJSTHGCBDVBU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 152.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 123226254) is ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN3CCN(C)CC3)n2)c1.

What is the InChIKey of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is YFTJSTHGCBDVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F5N9O4S/c1-4-53-34(51)47-54(3,52)25-7-5-6-24(20-25)43-32-42-21-26(31(46-32)41-12-13-49-16-14-48(2)15-17-49)22-8-11-29(28(37)18-22)44-33(50)45-30-19-23(35(38,39)40)9-10-27(30)36/h5-11,18-21H,3-4,12-17H2,1-2H3,(H2,44,45,50)(H,47,51,52)(H2,41,42,43,46).

What are the key properties of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 775.80 g/mol, XLogP of 6.22, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 123226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).