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

C27H32F3N5O5 — CID 157166205

IUPACN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)NCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-19-6-4-5-7-20(19)28-25(29-23)27-18-11-8-16(9-12-18)15-26-24(32)17-10-13-21(31)22(14-17)33-3;3-2(4,5)1(6)7/h4-7,10,13-14,16,18,31H,8-9,11-12,15H2,1-3H3,(H,26,32)(H,27,28,29);(H,6,7)
InChIKeyGGIFNLWKFRPTKD-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.44
Rot. Bonds7

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

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 157166205) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID157166205
Molecular FormulaC27H32F3N5O5
Molecular Weight563.58 g/mol
Exact Mass563.24
IUPAC NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)NCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-19-6-4-5-7-20(19)28-25(29-23)27-18-11-8-16(9-12-18)15-26-24(32)17-10-13-21(31)22(14-17)33-3;3-2(4,5)1(6)7/h4-7,10,13-14,16,18,31H,8-9,11-12,15H2,1-3H3,(H,26,32)(H,27,28,29);(H,6,7)
InChIKeyGGIFNLWKFRPTKD-UHFFFAOYSA-N
XLogP4.44
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 162309203
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 162306900
5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 161077200
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]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162337569
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid (CID 157166205) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid is COc1cc(C(=O)NCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)ccc1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGIFNLWKFRPTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-19-6-4-5-7-20(19)28-25(29-23)27-18-11-8-16(9-12-18)15-26-24(32)17-10-13-21(31)22(14-17)33-3;3-2(4,5)1(6)7/h4-7,10,13-14,16,18,31H,8-9,11-12,15H2,1-3H3,(H,26,32)(H,27,28,29);(H,6,7).
What are the key properties of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid?
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157166205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).