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

C24H27F3N4O3 — CID 164873130

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine (PubChem CID 164873130) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
• PubChem CID: 164873130
• Molecular Formula: C24H27F3N4O3
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(OC)CC1
• InChI: InChI=1S/C24H27F3N4O3/c1-13(15-7-16(24(25,26)27)9-17(28)8-15)29-22-18-10-21(34-12-23(33-4)5-6-23)20(32-3)11-19(18)30-14(2)31-22/h7-11,13H,5-6,12,28H2,1-4H3,(H,29,30,31)/t13-/m1/s1
• InChIKey: MVCWIOLSRBHSQR-CYBMUJFWSA-N
• XLogP: 5.28
• TPSA: 91.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.28
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-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine (CID 164873130) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine.

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

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

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

The InChIKey is MVCWIOLSRBHSQR-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-13(15-7-16(24(25,26)27)9-17(28)8-15)29-22-18-10-21(34-12-23(33-4)5-6-23)20(32-3)11-19(18)30-14(2)31-22/h7-11,13H,5-6,12,28H2,1-4H3,(H,29,30,31)/t13-/m1/s1.

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine has a molecular weight of 476.50 g/mol, XLogP of 5.28, 8 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-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine is sourced from PubChem (CID 164873130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).