methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate

C26H23F3N4O3 — CID 135176728

IUPACmethyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)ccc1=O
InChIInChI=1S/C26H23F3N4O3/c1-15(17-5-4-6-20(11-17)26(27,28)29)30-25-21-12-18(7-9-22(21)31-16(2)32-25)19-8-10-23(34)33(13-19)14-24(35)36-3/h4-13,15H,14H2,1-3H3,(H,30,31,32)/t15-/m1/s1
InChIKeyYYBLZNSITRFLAE-OAHLLOKOSA-N
MW496.49 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate

methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate (PubChem CID 135176728) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
PubChem CID135176728
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Namemethyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)ccc1=O
InChIInChI=1S/C26H23F3N4O3/c1-15(17-5-4-6-20(11-17)26(27,28)29)30-25-21-12-18(7-9-22(21)31-16(2)32-25)19-8-10-23(34)33(13-19)14-24(35)36-3/h4-13,15H,14H2,1-3H3,(H,30,31,32)/t15-/m1/s1
InChIKeyYYBLZNSITRFLAE-OAHLLOKOSA-N
XLogP5.13
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate with MolForge

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Related Compounds

2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
CID 166541137
2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
CID 153283525
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 164555136
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
7-methoxy-2-methyl-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163808557
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751140
2-methoxy-1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 155686389
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751127
1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate (CID 135176728) is methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)ccc1=O.
What is the InChIKey of methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate?
The InChIKey is YYBLZNSITRFLAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-15(17-5-4-6-20(11-17)26(27,28)29)30-25-21-12-18(7-9-22(21)31-16(2)32-25)19-8-10-23(34)33(13-19)14-24(35)36-3/h4-13,15H,14H2,1-3H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate?
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 496.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 135176728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).