3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide

C20H30BrN5O3S — CID 58890928

About 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide (PubChem CID 58890928) has the molecular formula C20H30BrN5O3S and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
• PubChem CID: 58890928
• Molecular Formula: C20H30BrN5O3S
• Molecular Weight: 500.46 g/mol
• Exact Mass: 499.13
• IUPAC Name: 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
• SMILES: CCCCCCCNS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1
• InChI: InChI=1S/C20H30BrN5O3S/c1-3-4-5-6-7-11-23-30(28,29)17-10-8-9-16(12-17)25-20-22-13-18(21)19(26-20)24-15(2)14-27/h8-10,12-13,15,23,27H,3-7,11,14H2,1-2H3,(H2,22,24,25,26)/t15-/m1/s1
• InChIKey: YOWIJHBTLILVTD-OAHLLOKOSA-N
• XLogP: 4.02
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?

The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide (CID 58890928) is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide.

What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?

The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide is CCCCCCCNS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1.

What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?

The InChIKey is YOWIJHBTLILVTD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30BrN5O3S/c1-3-4-5-6-7-11-23-30(28,29)17-10-8-9-16(12-17)25-20-22-13-18(21)19(26-20)24-15(2)14-27/h8-10,12-13,15,23,27H,3-7,11,14H2,1-2H3,(H2,22,24,25,26)/t15-/m1/s1.

What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?

3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide has a molecular weight of 500.46 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide is sourced from PubChem (CID 58890928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).