4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide

C18H21BrF3N5O5S — CID 162582525

About 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide

4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 162582525) has the molecular formula C18H21BrF3N5O5S and a molecular weight of 556.36 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 162582525
• Molecular Formula: C18H21BrF3N5O5S
• Molecular Weight: 556.36 g/mol
• Exact Mass: 555.04
• IUPAC Name: 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide
• SMILES: C=NS(=O)(=O)c1c(OC)cc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1C(F)(F)F
• InChI: InChI=1S/C18H21BrF3N5O5S/c1-9(28)13(8-31-3)26-16-12(19)7-24-17(27-16)25-10-5-11(18(20,21)22)15(14(6-10)32-4)33(29,30)23-2/h5-7,9,13,28H,2,8H2,1,3-4H3,(H2,24,25,26,27)/t9-,13-/m1/s1
• InChIKey: UBVDYKDQPABSBY-NOZJJQNGSA-N
• XLogP: 3.21
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.36
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide (CID 162582525) is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide is C=NS(=O)(=O)c1c(OC)cc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1C(F)(F)F.

What is the InChIKey of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is UBVDYKDQPABSBY-NOZJJQNGSA-N. The full InChI is InChI=1S/C18H21BrF3N5O5S/c1-9(28)13(8-31-3)26-16-12(19)7-24-17(27-16)25-10-5-11(18(20,21)22)15(14(6-10)32-4)33(29,30)23-2/h5-7,9,13,28H,2,8H2,1,3-4H3,(H2,24,25,26,27)/t9-,13-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide?

4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 556.36 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162582525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).