N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide

C26H31F4N5O3 — CID 170145982

About N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide

N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide (PubChem CID 170145982) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
• PubChem CID: 170145982
• Molecular Formula: C26H31F4N5O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1OCCN(C)C(=O)C(C)C
• InChI: InChI=1S/C26H31F4N5O3/c1-13(2)25(36)35(5)7-8-38-22-11-18-20(12-21(22)37-6)33-15(4)34-24(18)32-14(3)17-9-16(31)10-19(23(17)27)26(28,29)30/h9-14H,7-8,31H2,1-6H3,(H,32,33,34)/t14-/m1/s1
• InChIKey: WRPFWRTUMWMGPZ-CQSZACIVSA-N
• XLogP: 5.35
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide (CID 170145982) is N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1OCCN(C)C(=O)C(C)C.

What is the InChIKey of N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide?

The InChIKey is WRPFWRTUMWMGPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-13(2)25(36)35(5)7-8-38-22-11-18-20(12-21(22)37-6)33-15(4)34-24(18)32-14(3)17-9-16(31)10-19(23(17)27)26(28,29)30/h9-14H,7-8,31H2,1-6H3,(H,32,33,34)/t14-/m1/s1.

What are the key properties of N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide?

N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide has a molecular weight of 537.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 170145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).