N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid

C27H32F3N5O5 — CID 162311266

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(C(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-21-7-5-6-8-22(21)28-25(29-23)27-18-11-9-17(10-12-18)26-24(31)16-13-19(32-3)15-20(14-16)33-4;3-2(4,5)1(6)7/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,31)(H,27,28,29);(H,6,7)
InChIKeyMHCSQVJOEUIILU-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 162311266) 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]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID162311266
Molecular FormulaC27H32F3N5O5
Molecular Weight563.58 g/mol
Exact Mass563.24
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC)cc(C(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-21-7-5-6-8-22(21)28-25(29-23)27-18-11-9-17(10-12-18)26-24(31)16-13-19(32-3)15-20(14-16)33-4;3-2(4,5)1(6)7/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,31)(H,27,28,29);(H,6,7)
InChIKeyMHCSQVJOEUIILU-UHFFFAOYSA-N
XLogP4.50
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 162304567
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-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 157166205
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;methane
CID 158648688
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
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)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 68978911
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]-2-(4-methylbenzoyl)benzamide
CID 10164382

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid (CID 162311266) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid is COc1cc(OC)cc(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]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MHCSQVJOEUIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C2HF3O2/c1-30(2)23-21-7-5-6-8-22(21)28-25(29-23)27-18-11-9-17(10-12-18)26-24(31)16-13-19(32-3)15-20(14-16)33-4;3-2(4,5)1(6)7/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,31)(H,27,28,29);(H,6,7).
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 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]-3,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162311266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).