6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C58H70Br2N12O6Si2 — CID 87178255

IUPAC6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESBrc1ccc(-c2ncc3cc(Br)ccc3n2)nc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc4cc(-c5cnc([C@@H]6CCCN6C(=O)O)n5COCC[Si](C)(C)C)ccc4n3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C45H63N9O6Si2.C13H7Br2N3/c1-45(2,3)60-44(57)52-19-11-13-37(52)42-49-28-39(54(42)30-59-21-23-62(7,8)9)32-15-17-35(46-25-32)40-47-26-33-24-31(14-16-34(33)50-40)38-27-48-41(36-12-10-18-51(36)43(55)56)53(38)29-58-20-22-61(4,5)6;14-9-1-3-11-8(5-9)6-17-13(18-11)12-4-2-10(15)7-16-12/h14-17,24-28,36-37H,10-13,18-23,29-30H2,1-9H3,(H,55,56);1-7H/t36-,37-;/m0./s1
InChIKeyIOTCRUBLYOJXMG-GVGVJZOBSA-N
MW1247.26 g/mol
LogP14.15
Rot. Bonds16

About 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 87178255) has the molecular formula C58H70Br2N12O6Si2 and a molecular weight of 1247.26 g/mol. Its IUPAC name is 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID87178255
Molecular FormulaC58H70Br2N12O6Si2
Molecular Weight1247.26 g/mol
Exact Mass1244.34
IUPAC Name6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESBrc1ccc(-c2ncc3cc(Br)ccc3n2)nc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc4cc(-c5cnc([C@@H]6CCCN6C(=O)O)n5COCC[Si](C)(C)C)ccc4n3)nc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C45H63N9O6Si2.C13H7Br2N3/c1-45(2,3)60-44(57)52-19-11-13-37(52)42-49-28-39(54(42)30-59-21-23-62(7,8)9)32-15-17-35(46-25-32)40-47-26-33-24-31(14-16-34(33)50-40)38-27-48-41(36-12-10-18-51(36)43(55)56)53(38)29-58-20-22-61(4,5)6;14-9-1-3-11-8(5-9)6-17-13(18-11)12-4-2-10(15)7-16-12/h14-17,24-28,36-37H,10-13,18-23,29-30H2,1-9H3,(H,55,56);1-7H/t36-,37-;/m0./s1
InChIKeyIOTCRUBLYOJXMG-GVGVJZOBSA-N
XLogP14.15
TPSA201.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.26
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 87178255) is 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is Brc1ccc(-c2ncc3cc(Br)ccc3n2)nc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc4cc(-c5cnc([C@@H]6CCCN6C(=O)O)n5COCC[Si](C)(C)C)ccc4n3)nc2)n1COCC[Si](C)(C)C.
What is the InChIKey of 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IOTCRUBLYOJXMG-GVGVJZOBSA-N. The full InChI is InChI=1S/C45H63N9O6Si2.C13H7Br2N3/c1-45(2,3)60-44(57)52-19-11-13-37(52)42-49-28-39(54(42)30-59-21-23-62(7,8)9)32-15-17-35(46-25-32)40-47-26-33-24-31(14-16-34(33)50-40)38-27-48-41(36-12-10-18-51(36)43(55)56)53(38)29-58-20-22-61(4,5)6;14-9-1-3-11-8(5-9)6-17-13(18-11)12-4-2-10(15)7-16-12/h14-17,24-28,36-37H,10-13,18-23,29-30H2,1-9H3,(H,55,56);1-7H/t36-,37-;/m0./s1.
What are the key properties of 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 1247.26 g/mol, XLogP of 14.15, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-bromo-2-pyridinyl)quinazoline;(2S)-2-[5-[2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]quinazolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87178255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).