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

C21H29BrN6O4S — CID 58891127

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

4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (PubChem CID 58891127) has the molecular formula C21H29BrN6O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
• PubChem CID: 58891127
• Molecular Formula: C21H29BrN6O4S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 540.12
• IUPAC Name: 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
• SMILES: CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCCN3CCCC3=O)cc2)ncc1Br
• InChI: InChI=1S/C21H29BrN6O4S/c1-2-15(14-29)25-20-18(22)13-23-21(27-20)26-16-6-8-17(9-7-16)33(31,32)24-10-4-12-28-11-3-5-19(28)30/h6-9,13,15,24,29H,2-5,10-12,14H2,1H3,(H2,23,25,26,27)/t15-/m1/s1
• InChIKey: ZCNLIKVHFSZRMA-OAHLLOKOSA-N
• XLogP: 2.46
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (CID 58891127) is 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

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

The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCCN3CCCC3=O)cc2)ncc1Br.

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

The InChIKey is ZCNLIKVHFSZRMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29BrN6O4S/c1-2-15(14-29)25-20-18(22)13-23-21(27-20)26-16-6-8-17(9-7-16)33(31,32)24-10-4-12-28-11-3-5-19(28)30/h6-9,13,15,24,29H,2-5,10-12,14H2,1H3,(H2,23,25,26,27)/t15-/m1/s1.

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

4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide has a molecular weight of 541.47 g/mol, XLogP of 2.46, 12 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-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 58891127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).