6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide

C23H20F4N6O3S — CID 167090391

About 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide

6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide (PubChem CID 167090391) has the molecular formula C23H20F4N6O3S and a molecular weight of 536.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide
• PubChem CID: 167090391
• Molecular Formula: C23H20F4N6O3S
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide
• SMILES: C[C@@H](Nc1ncnc2c(S(=O)(=O)NCCO)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C23H20F4N6O3S/c1-13(16-10-28-22(29-11-16)23(25,26)27)33-21-18-8-15(14-2-4-17(24)5-3-14)9-19(20(18)30-12-31-21)37(35,36)32-6-7-34/h2-5,8-13,32,34H,6-7H2,1H3,(H,30,31,33)/t13-/m1/s1
• InChIKey: WGGXOQHLMVZHBW-CYBMUJFWSA-N
• XLogP: 3.69
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide?

The IUPAC name of 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide (CID 167090391) is 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide.

What is the SMILES notation for 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide?

The canonical SMILES for 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide is C[C@@H](Nc1ncnc2c(S(=O)(=O)NCCO)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide?

The InChIKey is WGGXOQHLMVZHBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20F4N6O3S/c1-13(16-10-28-22(29-11-16)23(25,26)27)33-21-18-8-15(14-2-4-17(24)5-3-14)9-19(20(18)30-12-31-21)37(35,36)32-6-7-34/h2-5,8-13,32,34H,6-7H2,1H3,(H,30,31,33)/t13-/m1/s1.

What are the key properties of 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide?

6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide has a molecular weight of 536.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide is sourced from PubChem (CID 167090391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).