N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine

C24H25F3N4O2S — CID 135177169

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine (PubChem CID 135177169) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine
• PubChem CID: 135177169
• Molecular Formula: C24H25F3N4O2S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCS(=O)(=O)CC3)cc(C)c2n1
• InChI: InChI=1S/C24H25F3N4O2S/c1-13-8-18(16-4-6-34(32,33)7-5-16)11-21-22(13)30-15(3)31-23(21)29-14(2)17-9-19(24(25,26)27)12-20(28)10-17/h4,8-12,14H,5-7,28H2,1-3H3,(H,29,30,31)/t14-/m1/s1
• InChIKey: DBMTWFKZAGHTBI-CQSZACIVSA-N
• XLogP: 5.22
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine (CID 135177169) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCS(=O)(=O)CC3)cc(C)c2n1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine?

The InChIKey is DBMTWFKZAGHTBI-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-13-8-18(16-4-6-34(32,33)7-5-16)11-21-22(13)30-15(3)31-23(21)29-14(2)17-9-19(24(25,26)27)12-20(28)10-17/h4,8-12,14H,5-7,28H2,1-3H3,(H,29,30,31)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine?

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine has a molecular weight of 490.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2,8-dimethylquinazolin-4-amine is sourced from PubChem (CID 135177169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).