N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid

C25H27F4N5O3 — CID 162304567

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FN5O.C2HF3O2/c1-29(2)21-18-8-4-6-10-20(18)27-23(28-21)26-16-13-11-15(12-14-16)25-22(30)17-7-3-5-9-19(17)24;3-2(4,5)1(6)7/h3-10,15-16H,11-14H2,1-2H3,(H,25,30)(H,26,27,28);(H,6,7)
InChIKeyHNSDCFOMUZLZHA-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.62
Rot. Bonds5

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 162304567) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID162304567
Molecular FormulaC25H27F4N5O3
Molecular Weight521.52 g/mol
Exact Mass521.21
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FN5O.C2HF3O2/c1-29(2)21-18-8-4-6-10-20(18)27-23(28-21)26-16-13-11-15(12-14-16)25-22(30)17-7-3-5-9-19(17)24;3-2(4,5)1(6)7/h3-10,15-16H,11-14H2,1-2H3,(H,25,30)(H,26,27,28);(H,6,7)
InChIKeyHNSDCFOMUZLZHA-UHFFFAOYSA-N
XLogP4.62
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 162311266
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 162306900
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(4-methylbenzoyl)benzamide
CID 10164382
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-phenoxypyridine-3-carboxamide;methane
CID 158714036
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69477920
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 158022606
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;methane
CID 158648688
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
CID 70995699

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 162304567) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNSDCFOMUZLZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C2HF3O2/c1-29(2)21-18-8-4-6-10-20(18)27-23(28-21)26-16-13-11-15(12-14-16)25-22(30)17-7-3-5-9-19(17)24;3-2(4,5)1(6)7/h3-10,15-16H,11-14H2,1-2H3,(H,25,30)(H,26,27,28);(H,6,7).
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162304567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).