N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline

C32H41F3N6O — CID 130339668

About N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline

N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline (PubChem CID 130339668) has the molecular formula C32H41F3N6O and a molecular weight of 582.72 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline
• PubChem CID: 130339668
• Molecular Formula: C32H41F3N6O
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.33
• IUPAC Name: N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline
• SMILES: CN(C)c1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(CNCCN4CCOCC4)cc23)CC1
• InChI: InChI=1S/C32H41F3N6O/c1-39(2)28-6-4-3-5-25(28)24-9-14-41(15-10-24)29-26-21-23(22-36-13-16-40-17-19-42-20-18-40)7-8-27(26)37-30(38-29)31(11-12-31)32(33,34)35/h3-8,21,24,36H,9-20,22H2,1-2H3
• InChIKey: MOYWLBZYYFMZFG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?

The IUPAC name of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline (CID 130339668) is N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline.

What is the SMILES notation for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?

The canonical SMILES for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline is CN(C)c1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(CNCCN4CCOCC4)cc23)CC1.

What is the InChIKey of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?

The InChIKey is MOYWLBZYYFMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O/c1-39(2)28-6-4-3-5-25(28)24-9-14-41(15-10-24)29-26-21-23(22-36-13-16-40-17-19-42-20-18-40)7-8-27(26)37-30(38-29)31(11-12-31)32(33,34)35/h3-8,21,24,36H,9-20,22H2,1-2H3.

What are the key properties of N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline?

N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline has a molecular weight of 582.72 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[1-[6-[(2-morpholin-4-ylethylamino)methyl]-2-[1-(trifluoromethyl)cyclopropyl]quinazolin-4-yl]piperidin-4-yl]aniline is sourced from PubChem (CID 130339668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).