N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide

C23H26F4N4O4S — CID 170145963

About N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide

N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide (PubChem CID 170145963) has the molecular formula C23H26F4N4O4S and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
• PubChem CID: 170145963
• Molecular Formula: C23H26F4N4O4S
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1OCCN(C)S(C)(=O)=O
• InChI: InChI=1S/C23H26F4N4O4S/c1-13(15-7-6-8-17(21(15)24)23(25,26)27)28-22-16-11-20(35-10-9-31(3)36(5,32)33)19(34-4)12-18(16)29-14(2)30-22/h6-8,11-13H,9-10H2,1-5H3,(H,28,29,30)/t13-/m1/s1
• InChIKey: BELOQSVWUZTGKQ-CYBMUJFWSA-N
• XLogP: 4.55
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide (CID 170145963) is N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1OCCN(C)S(C)(=O)=O.

What is the InChIKey of N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide?

The InChIKey is BELOQSVWUZTGKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F4N4O4S/c1-13(15-7-6-8-17(21(15)24)23(25,26)27)28-22-16-11-20(35-10-9-31(3)36(5,32)33)19(34-4)12-18(16)29-14(2)30-22/h6-8,11-13H,9-10H2,1-5H3,(H,28,29,30)/t13-/m1/s1.

What are the key properties of N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide?

N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide has a molecular weight of 530.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170145963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).