N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C29H33BrN6O7S — CID 18931063

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 18931063) has the molecular formula C29H33BrN6O7S and a molecular weight of 689.59 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• PubChem CID: 18931063
• Molecular Formula: C29H33BrN6O7S
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.13
• IUPAC Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCO)nc1OCCOc1ncc(Br)cn1
• InChI: InChI=1S/C29H33BrN6O7S/c1-29(2,3)19-9-11-21(12-10-19)44(38,39)36-25-24(43-23-8-6-5-7-22(23)40-4)26(35-27(34-25)31-13-14-37)41-15-16-42-28-32-17-20(30)18-33-28/h5-12,17-18,37H,13-16H2,1-4H3,(H2,31,34,35,36)
• InChIKey: RJOWILAUVKMHJM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 166.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 18931063) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCO)nc1OCCOc1ncc(Br)cn1.

What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The InChIKey is RJOWILAUVKMHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN6O7S/c1-29(2,3)19-9-11-21(12-10-19)44(38,39)36-25-24(43-23-8-6-5-7-22(23)40-4)26(35-27(34-25)31-13-14-37)41-15-16-42-28-32-17-20(30)18-33-28/h5-12,17-18,37H,13-16H2,1-4H3,(H2,31,34,35,36).

What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 689.59 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-hydroxyethylamino)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 18931063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).