N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C32H37BrN6O7S — CID 10417483

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 10417483) has the molecular formula C32H37BrN6O7S and a molecular weight of 729.65 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• PubChem CID: 10417483
• Molecular Formula: C32H37BrN6O7S
• Molecular Weight: 729.65 g/mol
• Exact Mass: 728.16
• IUPAC Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCC(O)CC2)nc1OCCOc1ncc(Br)cn1
• InChI: InChI=1S/C32H37BrN6O7S/c1-32(2,3)21-9-11-24(12-10-21)47(41,42)38-28-27(46-26-8-6-5-7-25(26)43-4)29(37-30(36-28)39-15-13-23(40)14-16-39)44-17-18-45-31-34-19-22(33)20-35-31/h5-12,19-20,23,40H,13-18H2,1-4H3,(H,36,37,38)
• InChIKey: RUOMKRIFLYCNKZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 158.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 10417483) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCC(O)CC2)nc1OCCOc1ncc(Br)cn1.

What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The InChIKey is RUOMKRIFLYCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN6O7S/c1-32(2,3)21-9-11-24(12-10-21)47(41,42)38-28-27(46-26-8-6-5-7-25(26)43-4)29(37-30(36-28)39-15-13-23(40)14-16-39)44-17-18-45-31-34-19-22(33)20-35-31/h5-12,19-20,23,40H,13-18H2,1-4H3,(H,36,37,38).

What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 729.65 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 10417483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).