[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C23H22ClF3N6O6S — CID 66886013

About [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66886013) has the molecular formula C23H22ClF3N6O6S and a molecular weight of 602.98 g/mol. Its IUPAC name is [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66886013
• Molecular Formula: C23H22ClF3N6O6S
• Molecular Weight: 602.98 g/mol
• Exact Mass: 602.10
• IUPAC Name: [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCNC(=O)C(OC(=O)C(F)(F)F)Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
• InChI: InChI=1S/C23H22ClF3N6O6S/c1-3-28-19(34)20(39-21(35)23(25,26)27)38-14-8-6-7-13(11-14)30-22-29-12-15(24)18(32-22)31-16-9-4-5-10-17(16)33-40(2,36)37/h4-12,20,33H,3H2,1-2H3,(H,28,34)(H2,29,30,31,32)
• InChIKey: ZOXYTCIQTOCBSM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 160.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.98
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66886013) is [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is CCNC(=O)C(OC(=O)C(F)(F)F)Oc1cccc(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.

What is the InChIKey of [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is ZOXYTCIQTOCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O6S/c1-3-28-19(34)20(39-21(35)23(25,26)27)38-14-8-6-7-13(11-14)30-22-29-12-15(24)18(32-22)31-16-9-4-5-10-17(16)33-40(2,36)37/h4-12,20,33H,3H2,1-2H3,(H,28,34)(H2,29,30,31,32).

What are the key properties of [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 602.98 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66886013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).