4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

C21H24BrN5O4S — CID 58891053

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 58891053) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
• PubChem CID: 58891053
• Molecular Formula: C21H24BrN5O4S
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.07
• IUPAC Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
• SMILES: COc1ccccc1CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C21H24BrN5O4S/c1-14(13-28)25-20-18(22)12-23-21(27-20)26-16-7-9-17(10-8-16)32(29,30)24-11-15-5-3-4-6-19(15)31-2/h3-10,12,14,24,28H,11,13H2,1-2H3,(H2,23,25,26,27)/t14-/m1/s1
• InChIKey: CVVPAUWBCXQHIB-CQSZACIVSA-N
• XLogP: 3.26
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.26
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]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?

The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (CID 58891053) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide is COc1ccccc1CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1.

What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?

The InChIKey is CVVPAUWBCXQHIB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-14(13-28)25-20-18(22)12-23-21(27-20)26-16-7-9-17(10-8-16)32(29,30)24-11-15-5-3-4-6-19(15)31-2/h3-10,12,14,24,28H,11,13H2,1-2H3,(H2,23,25,26,27)/t14-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 522.43 g/mol, XLogP of 3.26, 10 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]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58891053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).