diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium

C30H32F3N6O2+ — CID 24916911

IUPACdiethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium
SMILESCC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)/p+1
InChIKeyYGLITMMDQOZAHY-UHFFFAOYSA-O
MW565.62 g/mol
LogP4.78
Rot. Bonds9

About diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium

diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium (PubChem CID 24916911) has the molecular formula C30H32F3N6O2+ and a molecular weight of 565.62 g/mol. Its IUPAC name is diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium
PubChem CID24916911
Molecular FormulaC30H32F3N6O2+
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC Namediethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium
SMILESCC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)/p+1
InChIKeyYGLITMMDQOZAHY-UHFFFAOYSA-O
XLogP4.78
TPSA100.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium (CID 24916911) is diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium is CC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1.
What is the InChIKey of diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium?
The InChIKey is YGLITMMDQOZAHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)/p+1.
What are the key properties of diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium?
diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium has a molecular weight of 565.62 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-4-(trifluoromethyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 24916911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).