[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite

C21H21BrF4N3O3P — CID 175261905

IUPAC[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite
SMILESCOP(OC)Oc1cc2c(NC(C)c3cccc(C(F)(F)F)c3C)nc(C)nc2c(F)c1Br
InChIInChI=1S/C21H21BrF4N3O3P/c1-10-13(7-6-8-15(10)21(24,25)26)11(2)27-20-14-9-16(32-33(30-4)31-5)17(22)18(23)19(14)28-12(3)29-20/h6-9,11H,1-5H3,(H,27,28,29)
InChIKeyBZFZLQYNQAGYMQ-UHFFFAOYSA-N
MW550.29 g/mol
LogP7.24
Rot. Bonds7

About [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite

[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite (PubChem CID 175261905) has the molecular formula C21H21BrF4N3O3P and a molecular weight of 550.29 g/mol. Its IUPAC name is [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite.

Molecular Properties

Compound Name[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite
PubChem CID175261905
Molecular FormulaC21H21BrF4N3O3P
Molecular Weight550.29 g/mol
Exact Mass549.04
IUPAC Name[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite
SMILESCOP(OC)Oc1cc2c(NC(C)c3cccc(C(F)(F)F)c3C)nc(C)nc2c(F)c1Br
InChIInChI=1S/C21H21BrF4N3O3P/c1-10-13(7-6-8-15(10)21(24,25)26)11(2)27-20-14-9-16(32-33(30-4)31-5)17(22)18(23)19(14)28-12(3)29-20/h6-9,11H,1-5H3,(H,27,28,29)
InChIKeyBZFZLQYNQAGYMQ-UHFFFAOYSA-N
XLogP7.24
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.29
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
7-methoxy-2-methyl-6-(1-methylpiperidin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918534
6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 175374890
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
CID 167166320
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
CID 170145963
8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
CID 163365684
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730

Frequently Asked Questions

What is the IUPAC name of [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite?
The IUPAC name of [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite (CID 175261905) is [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite.
What is the SMILES notation for [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite?
The canonical SMILES for [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite is COP(OC)Oc1cc2c(NC(C)c3cccc(C(F)(F)F)c3C)nc(C)nc2c(F)c1Br.
What is the InChIKey of [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite?
The InChIKey is BZFZLQYNQAGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF4N3O3P/c1-10-13(7-6-8-15(10)21(24,25)26)11(2)27-20-14-9-16(32-33(30-4)31-5)17(22)18(23)19(14)28-12(3)29-20/h6-9,11H,1-5H3,(H,27,28,29).
What are the key properties of [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite?
[7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite has a molecular weight of 550.29 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-8-fluoro-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl] dimethyl phosphite is sourced from PubChem (CID 175261905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).