N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine

C28H34F5N5O2 — CID 167028833

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 167028833) has the molecular formula C28H34F5N5O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
• PubChem CID: 167028833
• Molecular Formula: C28H34F5N5O2
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H](C)C1(CN(C)C)CC(F)(F)C1
• InChI: InChI=1S/C28H34F5N5O2/c1-15(18-7-19(28(31,32)33)9-20(34)8-18)35-25-21-10-24(23(39-6)11-22(21)36-17(3)37-25)40-16(2)26(14-38(4)5)12-27(29,30)13-26/h7-11,15-16H,12-14,34H2,1-6H3,(H,35,36,37)/t15-,16-/m1/s1
• InChIKey: GYLCWMOUFFCMBL-HZPDHXFCSA-N
• XLogP: 6.47
• TPSA: 85.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	6.47
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]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine (CID 167028833) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine.

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

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H](C)C1(CN(C)C)CC(F)(F)C1.

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

The InChIKey is GYLCWMOUFFCMBL-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H34F5N5O2/c1-15(18-7-19(28(31,32)33)9-20(34)8-18)35-25-21-10-24(23(39-6)11-22(21)36-17(3)37-25)40-16(2)26(14-38(4)5)12-27(29,30)13-26/h7-11,15-16H,12-14,34H2,1-6H3,(H,35,36,37)/t15-,16-/m1/s1.

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 567.60 g/mol, XLogP of 6.47, 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]-6-[(1R)-1-[1-[(dimethylamino)methyl]-3,3-difluorocyclobutyl]ethoxy]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 167028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).