(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C28H36FN3O6SSi — CID 140925168

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 140925168) has the molecular formula C28H36FN3O6SSi and a molecular weight of 589.76 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 140925168
• Molecular Formula: C28H36FN3O6SSi
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.21
• IUPAC Name: (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc3c(cc2F)[C@H](O[Si](C)(C)C(C)(C)C)CCO3)c(OC)c1
• InChI: InChI=1S/C28H36FN3O6SSi/c1-28(2,3)40(6,7)38-23-11-14-37-25-17-26(22(29)16-21(23)25)39(33,34)32(27-30-12-8-13-31-27)18-19-9-10-20(35-4)15-24(19)36-5/h8-10,12-13,15-17,23H,11,14,18H2,1-7H3/t23-/m1/s1
• InChIKey: QPXIMDBQXVWSAJ-HSZRJFAPSA-N
• XLogP: 5.87
• TPSA: 100.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 140925168) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc3c(cc2F)[C@H](O[Si](C)(C)C(C)(C)C)CCO3)c(OC)c1.

What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is QPXIMDBQXVWSAJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36FN3O6SSi/c1-28(2,3)40(6,7)38-23-11-14-37-25-17-26(22(29)16-21(23)25)39(33,34)32(27-30-12-8-13-31-27)18-19-9-10-20(35-4)15-24(19)36-5/h8-10,12-13,15-17,23H,11,14,18H2,1-7H3/t23-/m1/s1.

What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 589.76 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 140925168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).