4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide

C24H25BrF3N5O2 — CID 10231050

IUPAC4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H25BrF3N5O2/c1-33(2)21-17-5-3-4-6-19(17)31-23(32-21)30-16-10-8-15(9-11-16)29-22(34)18-12-7-14(25)13-20(18)35-24(26,27)28/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyNTZDCPIPBYWRFF-UHFFFAOYSA-N
MW552.40 g/mol
LogP5.51
Rot. Bonds6

About 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide

4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide (PubChem CID 10231050) has the molecular formula C24H25BrF3N5O2 and a molecular weight of 552.40 g/mol. Its IUPAC name is 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide
PubChem CID10231050
Molecular FormulaC24H25BrF3N5O2
Molecular Weight552.40 g/mol
Exact Mass551.11
IUPAC Name4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H25BrF3N5O2/c1-33(2)21-17-5-3-4-6-19(17)31-23(32-21)30-16-10-8-15(9-11-16)29-22(34)18-12-7-14(25)13-20(18)35-24(26,27)28/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyNTZDCPIPBYWRFF-UHFFFAOYSA-N
XLogP5.51
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide (CID 10231050) is 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide is CN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is NTZDCPIPBYWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF3N5O2/c1-33(2)21-17-5-3-4-6-19(17)31-23(32-21)30-16-10-8-15(9-11-16)29-22(34)18-12-7-14(25)13-20(18)35-24(26,27)28/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,29,34)(H,30,31,32).
What are the key properties of 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide?
4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 552.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10231050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).