N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine

C26H31F3N4O3 — CID 167028841

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine (PubChem CID 167028841) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
• PubChem CID: 167028841
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine
• SMILES: COCC1([C@H](C)Oc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
• InChI: InChI=1S/C26H31F3N4O3/c1-14(17-8-18(26(27,28)29)10-19(30)9-17)31-24-20-11-23(36-15(2)25(6-7-25)13-34-4)22(35-5)12-21(20)32-16(3)33-24/h8-12,14-15H,6-7,13,30H2,1-5H3,(H,31,32,33)/t14-,15+/m1/s1
• InChIKey: FZXKSURCYCQRPS-CABCVRRESA-N
• XLogP: 5.91
• TPSA: 91.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.91
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-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine (CID 167028841) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine is COCC1([C@H](C)Oc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine?

The InChIKey is FZXKSURCYCQRPS-CABCVRRESA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-14(17-8-18(26(27,28)29)10-19(30)9-17)31-24-20-11-23(36-15(2)25(6-7-25)13-34-4)22(35-5)12-21(20)32-16(3)33-24/h8-12,14-15H,6-7,13,30H2,1-5H3,(H,31,32,33)/t14-,15+/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine?

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine has a molecular weight of 504.55 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1S)-1-[1-(methoxymethyl)cyclopropyl]ethoxy]-2-methylquinazolin-4-amine is sourced from PubChem (CID 167028841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).