3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide

C21H18BrN5O2 — CID 167403903

IUPAC3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1cccc([C@@H](C)n2cnc3cc(-c4cn[nH]c4Br)ccc3c2=O)c1
InChIInChI=1S/C21H18BrN5O2/c1-12(13-4-3-5-15(8-13)20(28)23-2)27-11-24-18-9-14(6-7-16(18)21(27)29)17-10-25-26-19(17)22/h3-12H,1-2H3,(H,23,28)(H,25,26)/t12-/m1/s1/i2D3
InChIKeyHBNATXWGIXATPT-IBIJPGRPSA-N
MW455.33 g/mol
LogP3.52
Rot. Bonds5

About 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide

3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide (PubChem CID 167403903) has the molecular formula C21H18BrN5O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide
PubChem CID167403903
Molecular FormulaC21H18BrN5O2
Molecular Weight455.33 g/mol
Exact Mass454.08
IUPAC Name3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1cccc([C@@H](C)n2cnc3cc(-c4cn[nH]c4Br)ccc3c2=O)c1
InChIInChI=1S/C21H18BrN5O2/c1-12(13-4-3-5-15(8-13)20(28)23-2)27-11-24-18-9-14(6-7-16(18)21(27)29)17-10-25-26-19(17)22/h3-12H,1-2H3,(H,23,28)(H,25,26)/t12-/m1/s1/i2D3
InChIKeyHBNATXWGIXATPT-IBIJPGRPSA-N
XLogP3.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-(7-bromo-4-oxoquinazolin-3-yl)ethyl]-N-methylbenzamide
CID 167403913
3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid
CID 167403857
N-(1-methylazetidin-3-yl)-3-[1-[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]ethyl]benzamide
CID 155594052
N-methyl-3-[1-[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]ethyl]benzamide
CID 164572074
6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
CID 164572492
N-methyl-3-[1-[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]ethyl]benzamide
CID 164572319
3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide
CID 164572167
3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
CID 155594126
(2S)-N-[(1S)-1-[3-(2-fluorophenyl)phenyl]-3-oxobutyl]-4-methyl-2-(4-oxoquinazolin-3-yl)pentanamide
CID 158841273
(2S)-N-(3-bromophenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 7581019
3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide
CID 69355201
6-chloro-3-(1-oxo-1-phenylpropan-2-yl)quinazolin-4-one
CID 51056181

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide?
The IUPAC name of 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide (CID 167403903) is 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1cccc([C@@H](C)n2cnc3cc(-c4cn[nH]c4Br)ccc3c2=O)c1.
What is the InChIKey of 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide?
The InChIKey is HBNATXWGIXATPT-IBIJPGRPSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-12(13-4-3-5-15(8-13)20(28)23-2)27-11-24-18-9-14(6-7-16(18)21(27)29)17-10-25-26-19(17)22/h3-12H,1-2H3,(H,23,28)(H,25,26)/t12-/m1/s1/i2D3.
What are the key properties of 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide?
3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide has a molecular weight of 455.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 167403903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).