3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C20H29BrN6O3S — CID 58891427

About 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 58891427) has the molecular formula C20H29BrN6O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• PubChem CID: 58891427
• Molecular Formula: C20H29BrN6O3S
• Molecular Weight: 513.46 g/mol
• Exact Mass: 512.12
• IUPAC Name: 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• SMILES: CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCC3)c2)ncc1Br
• InChI: InChI=1S/C20H29BrN6O3S/c1-2-15(14-28)24-19-18(21)13-22-20(26-19)25-16-6-5-7-17(12-16)31(29,30)23-8-11-27-9-3-4-10-27/h5-7,12-13,15,23,28H,2-4,8-11,14H2,1H3,(H2,22,24,25,26)/t15-/m1/s1
• InChIKey: FQDMZEONIQIPCD-OAHLLOKOSA-N
• XLogP: 2.54
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 58891427) is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCC3)c2)ncc1Br.

What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The InChIKey is FQDMZEONIQIPCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29BrN6O3S/c1-2-15(14-28)24-19-18(21)13-22-20(26-19)25-16-6-5-7-17(12-16)31(29,30)23-8-11-27-9-3-4-10-27/h5-7,12-13,15,23,28H,2-4,8-11,14H2,1H3,(H2,22,24,25,26)/t15-/m1/s1.

What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 513.46 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 58891427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).