2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone

C48H43BrFN9O — CID 66940208

IUPAC2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCC(c2ncc3cc4c(cc3n2)C(Br)NN4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1
InChIInChI=1S/C48H43BrFN9O/c49-45-41-27-42-35(26-43(41)59(55-45)48(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38)28-51-47(54-42)34-20-21-56(31-34)32-44(60)58-24-22-57(23-25-58)40-18-16-33(17-19-40)46-52-29-39(50)30-53-46/h1-19,26-30,34,45,55H,20-25,31-32H2
InChIKeyXNLPRWUONXBSTG-UHFFFAOYSA-N
MW860.84 g/mol
LogP8.07
Rot. Bonds9

About 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone

2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 66940208) has the molecular formula C48H43BrFN9O and a molecular weight of 860.84 g/mol. Its IUPAC name is 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone
PubChem CID66940208
Molecular FormulaC48H43BrFN9O
Molecular Weight860.84 g/mol
Exact Mass859.28
IUPAC Name2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCC(c2ncc3cc4c(cc3n2)C(Br)NN4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1
InChIInChI=1S/C48H43BrFN9O/c49-45-41-27-42-35(26-43(41)59(55-45)48(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38)28-51-47(54-42)34-20-21-56(31-34)32-44(60)58-24-22-57(23-25-58)40-18-16-33(17-19-40)46-52-29-39(50)30-53-46/h1-19,26-30,34,45,55H,20-25,31-32H2
InChIKeyXNLPRWUONXBSTG-UHFFFAOYSA-N
XLogP8.07
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.84
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 25134118
2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-fluoropyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 70792639
N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]formamide
CID 150527154
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
2-[(3S)-3-(3-imidazol-1-ylthiophen-2-yl)pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
CID 175218203
(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769067
2-(3-bromo-2H-indazol-5-yl)-1-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]ethanone
CID 159959347
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 21070969
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 167783334
1-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanone
CID 138004925
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 166601787
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone (CID 66940208) is 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone is O=C(CN1CCC(c2ncc3cc4c(cc3n2)C(Br)NN4C(c2ccccc2)(c2ccccc2)c2ccccc2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1.
What is the InChIKey of 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is XNLPRWUONXBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BrFN9O/c49-45-41-27-42-35(26-43(41)59(55-45)48(36-10-4-1-5-11-36,37-12-6-2-7-13-37)38-14-8-3-9-15-38)28-51-47(54-42)34-20-21-56(31-34)32-44(60)58-24-22-57(23-25-58)40-18-16-33(17-19-40)46-52-29-39(50)30-53-46/h1-19,26-30,34,45,55H,20-25,31-32H2.
What are the key properties of 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone?
2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 860.84 g/mol, XLogP of 8.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-1-trityl-2,3-dihydropyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66940208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).