N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine

C51H30BCl4F2N13O2 — CID 87427617

IUPACN-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine
SMILESFc1cccc(-c2cc3c(Cl)cccc3nc2CNc2ncnc3c2ncn3OB(On2cnc3c(NCc4nc5cccc(Cl)c5cc4-c4cccc(F)c4)ncnc32)c2cc3c(Cl)cccc3nc2Cl)c1
InChIInChI=1S/C51H30BCl4F2N13O2/c53-37-10-3-13-40-33(37)18-31(27-6-1-8-29(57)16-27)43(67-40)21-59-48-45-50(63-23-61-48)70(25-65-45)72-52(36-20-35-39(55)12-5-15-42(35)69-47(36)56)73-71-26-66-46-49(62-24-64-51(46)71)60-22-44-32(28-7-2-9-30(58)17-28)19-34-38(54)11-4-14-41(34)68-44/h1-20,23-26H,21-22H2,(H,59,61,63)(H,60,62,64)
InChIKeyWASZPOFAHUENEU-UHFFFAOYSA-N
MW1047.51 g/mol
LogP11.01
Rot. Bonds13

About N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine

N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine (PubChem CID 87427617) has the molecular formula C51H30BCl4F2N13O2 and a molecular weight of 1047.51 g/mol. Its IUPAC name is N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine.

Molecular Properties

Compound NameN-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine
PubChem CID87427617
Molecular FormulaC51H30BCl4F2N13O2
Molecular Weight1047.51 g/mol
Exact Mass1045.15
IUPAC NameN-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine
SMILESFc1cccc(-c2cc3c(Cl)cccc3nc2CNc2ncnc3c2ncn3OB(On2cnc3c(NCc4nc5cccc(Cl)c5cc4-c4cccc(F)c4)ncnc32)c2cc3c(Cl)cccc3nc2Cl)c1
InChIInChI=1S/C51H30BCl4F2N13O2/c53-37-10-3-13-40-33(37)18-31(27-6-1-8-29(57)16-27)43(67-40)21-59-48-45-50(63-23-61-48)70(25-65-45)72-52(36-20-35-39(55)12-5-15-42(35)69-47(36)56)73-71-26-66-46-49(62-24-64-51(46)71)60-22-44-32(28-7-2-9-30(58)17-28)19-34-38(54)11-4-14-41(34)68-44/h1-20,23-26H,21-22H2,(H,59,61,63)(H,60,62,64)
InChIKeyWASZPOFAHUENEU-UHFFFAOYSA-N
XLogP11.01
TPSA168.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.51
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine?
The IUPAC name of N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine (CID 87427617) is N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine.
What is the SMILES notation for N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine?
The canonical SMILES for N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine is Fc1cccc(-c2cc3c(Cl)cccc3nc2CNc2ncnc3c2ncn3OB(On2cnc3c(NCc4nc5cccc(Cl)c5cc4-c4cccc(F)c4)ncnc32)c2cc3c(Cl)cccc3nc2Cl)c1.
What is the InChIKey of N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine?
The InChIKey is WASZPOFAHUENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30BCl4F2N13O2/c53-37-10-3-13-40-33(37)18-31(27-6-1-8-29(57)16-27)43(67-40)21-59-48-45-50(63-23-61-48)70(25-65-45)72-52(36-20-35-39(55)12-5-15-42(35)69-47(36)56)73-71-26-66-46-49(62-24-64-51(46)71)60-22-44-32(28-7-2-9-30(58)17-28)19-34-38(54)11-4-14-41(34)68-44/h1-20,23-26H,21-22H2,(H,59,61,63)(H,60,62,64).
What are the key properties of N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine?
N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine has a molecular weight of 1047.51 g/mol, XLogP of 11.01, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methyl]-9-[[6-[[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]methylamino]purin-9-yl]oxy-(2,5-dichloroquinolin-3-yl)boranyl]oxypurin-6-amine is sourced from PubChem (CID 87427617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).