N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide

C25H30F3N5O3S — CID 170145975

About N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide

N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide (PubChem CID 170145975) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide
• PubChem CID: 170145975
• Molecular Formula: C25H30F3N5O3S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(OCCN(C)S(=O)(=O)C3CCC3)ccc2n1
• InChI: InChI=1S/C25H30F3N5O3S/c1-15(17-11-18(25(26,27)28)13-19(29)12-17)30-24-22-14-20(7-8-23(22)31-16(2)32-24)36-10-9-33(3)37(34,35)21-5-4-6-21/h7-8,11-15,21H,4-6,9-10,29H2,1-3H3,(H,30,31,32)/t15-/m1/s1
• InChIKey: MZRXRCJFUDBYLW-OAHLLOKOSA-N
• XLogP: 4.91
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.91
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-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?

The IUPAC name of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide (CID 170145975) is N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide.

What is the SMILES notation for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?

The canonical SMILES for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(OCCN(C)S(=O)(=O)C3CCC3)ccc2n1.

What is the InChIKey of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?

The InChIKey is MZRXRCJFUDBYLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-15(17-11-18(25(26,27)28)13-19(29)12-17)30-24-22-14-20(7-8-23(22)31-16(2)32-24)36-10-9-33(3)37(34,35)21-5-4-6-21/h7-8,11-15,21H,4-6,9-10,29H2,1-3H3,(H,30,31,32)/t15-/m1/s1.

What are the key properties of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?

N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide has a molecular weight of 537.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide is sourced from PubChem (CID 170145975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).