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

C25H27BrF3N5O2 — CID 10303307

IUPAC4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H27BrF3N5O2/c1-34(2)22-18-5-3-4-6-20(18)32-24(33-22)31-17-10-7-15(8-11-17)14-30-23(35)19-12-9-16(26)13-21(19)36-25(27,28)29/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyINNDGUNGHHCVFO-UHFFFAOYSA-N
MW566.42 g/mol
LogP5.76
Rot. Bonds7

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

4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 10303307) has the molecular formula C25H27BrF3N5O2 and a molecular weight of 566.42 g/mol. Its IUPAC name is 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID10303307
Molecular FormulaC25H27BrF3N5O2
Molecular Weight566.42 g/mol
Exact Mass565.13
IUPAC Name4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H27BrF3N5O2/c1-34(2)22-18-5-3-4-6-20(18)32-24(33-22)31-17-10-7-15(8-11-17)14-30-23(35)19-12-9-16(26)13-21(19)36-25(27,28)29/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyINNDGUNGHHCVFO-UHFFFAOYSA-N
XLogP5.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 55.76
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]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide (CID 10303307) is 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide is CN(C)c1nc(NC2CCC(CNC(=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]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is INNDGUNGHHCVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N5O2/c1-34(2)22-18-5-3-4-6-20(18)32-24(33-22)31-17-10-7-15(8-11-17)14-30-23(35)19-12-9-16(26)13-21(19)36-25(27,28)29/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of 4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide?
4-bromo-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 566.42 g/mol, XLogP of 5.76, 7 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]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10303307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).