N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid

C26H30F3N5O4 — CID 162306900

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O2.C2HF3O2/c1-29(2)22-20-9-4-5-10-21(20)27-24(28-22)26-18-13-11-17(12-14-18)25-23(30)16-7-6-8-19(15-16)31-3;3-2(4,5)1(6)7/h4-10,15,17-18H,11-14H2,1-3H3,(H,25,30)(H,26,27,28);(H,6,7)
InChIKeyVEELQKQRGWUADD-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.49
Rot. Bonds6

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 162306900) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID162306900
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O2.C2HF3O2/c1-29(2)22-20-9-4-5-10-21(20)27-24(28-22)26-18-13-11-17(12-14-18)25-23(30)16-7-6-8-19(15-16)31-3;3-2(4,5)1(6)7/h4-10,15,17-18H,11-14H2,1-3H3,(H,25,30)(H,26,27,28);(H,6,7)
InChIKeyVEELQKQRGWUADD-UHFFFAOYSA-N
XLogP4.49
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid with MolForge

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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]-2-(3-fluorophenoxy)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69477920
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 162304567
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 157166205
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea
CID 68955340
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)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87995707
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]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
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]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 162306900) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VEELQKQRGWUADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.C2HF3O2/c1-29(2)22-20-9-4-5-10-21(20)27-24(28-22)26-18-13-11-17(12-14-18)25-23(30)16-7-6-8-19(15-16)31-3;3-2(4,5)1(6)7/h4-10,15,17-18H,11-14H2,1-3H3,(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]-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162306900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).