[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid

C27H31F3N4O5 — CID 175842524

About [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid

[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid (PubChem CID 175842524) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid
• PubChem CID: 175842524
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid
• SMILES: COc1cc2nc(C)nc(N(C(=O)O)[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1([C@@H](C)OC)CC1
• InChI: InChI=1S/C27H31F3N4O5/c1-14(17-8-18(27(28,29)30)10-19(31)9-17)34(25(35)36)24-20-11-23(39-13-26(6-7-26)15(2)37-4)22(38-5)12-21(20)32-16(3)33-24/h8-12,14-15H,6-7,13,31H2,1-5H3,(H,35,36)/t14-,15-/m1/s1
• InChIKey: AGRHOMLBMJDGOZ-HUUCEWRRSA-N
• XLogP: 5.99
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	5.99
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 [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid?

The IUPAC name of [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid (CID 175842524) is [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid.

What is the SMILES notation for [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid?

The canonical SMILES for [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid is COc1cc2nc(C)nc(N(C(=O)O)[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1([C@@H](C)OC)CC1.

What is the InChIKey of [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid?

The InChIKey is AGRHOMLBMJDGOZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-14(17-8-18(27(28,29)30)10-19(31)9-17)34(25(35)36)24-20-11-23(39-13-26(6-7-26)15(2)37-4)22(38-5)12-21(20)32-16(3)33-24/h8-12,14-15H,6-7,13,31H2,1-5H3,(H,35,36)/t14-,15-/m1/s1.

What are the key properties of [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid?

[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid has a molecular weight of 548.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-[7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-yl]carbamic acid is sourced from PubChem (CID 175842524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).