4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide

C15H17BrF3N5O4S — CID 58646417

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 58646417) has the molecular formula C15H17BrF3N5O4S and a molecular weight of 500.30 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58646417
• Molecular Formula: C15H17BrF3N5O4S
• Molecular Weight: 500.30 g/mol
• Exact Mass: 499.01
• IUPAC Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1cc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc(C(F)(F)F)c1S(N)(=O)=O
• InChI: InChI=1S/C15H17BrF3N5O4S/c1-7(6-25)22-13-10(16)5-21-14(24-13)23-8-3-9(15(17,18)19)12(29(20,26)27)11(4-8)28-2/h3-5,7,25H,6H2,1-2H3,(H2,20,26,27)(H2,21,22,23,24)/t7-/m1/s1
• InChIKey: KTHUBWOVMZKMCH-SSDOTTSWSA-N
• XLogP: 2.45
• TPSA: 139.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.30
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide (CID 58646417) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide is COc1cc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc(C(F)(F)F)c1S(N)(=O)=O.

What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is KTHUBWOVMZKMCH-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H17BrF3N5O4S/c1-7(6-25)22-13-10(16)5-21-14(24-13)23-8-3-9(15(17,18)19)12(29(20,26)27)11(4-8)28-2/h3-5,7,25H,6H2,1-2H3,(H2,20,26,27)(H2,21,22,23,24)/t7-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide?

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 500.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58646417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).