6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine

C44H27BrCl2F8N12 — CID 160965649

IUPAC6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.Fc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1.NCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C22H13ClF4N6.C17H11ClF4N2.C5H3BrN4/c23-16-3-1-2-11-6-12(8-28-20-19-21(30-9-29-19)32-10-31-20)17(33-18(11)16)14-7-13(24)4-5-15(14)22(25,26)27;18-14-3-1-2-9-6-10(8-23)15(24-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22;6-4-3-5(9-1-7-3)10-2-8-4/h1-7,9-10H,8H2,(H2,28,29,30,31,32);1-7H,8,23H2;1-2H,(H,7,8,9,10)
InChIKeySXOVSVIHKSIVOW-UHFFFAOYSA-N
MW1026.58 g/mol
LogP12.28
Rot. Bonds6

About 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine

6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine (PubChem CID 160965649) has the molecular formula C44H27BrCl2F8N12 and a molecular weight of 1026.58 g/mol. Its IUPAC name is 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
PubChem CID160965649
Molecular FormulaC44H27BrCl2F8N12
Molecular Weight1026.58 g/mol
Exact Mass1024.09
IUPAC Name6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.Fc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1.NCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C22H13ClF4N6.C17H11ClF4N2.C5H3BrN4/c23-16-3-1-2-11-6-12(8-28-20-19-21(30-9-29-19)32-10-31-20)17(33-18(11)16)14-7-13(24)4-5-15(14)22(25,26)27;18-14-3-1-2-9-6-10(8-23)15(24-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22;6-4-3-5(9-1-7-3)10-2-8-4/h1-7,9-10H,8H2,(H2,28,29,30,31,32);1-7H,8,23H2;1-2H,(H,7,8,9,10)
InChIKeySXOVSVIHKSIVOW-UHFFFAOYSA-N
XLogP12.28
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.58
LogP ≤ 512.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 57707893
N-((8-chloro-2-(3-fluorophenyl)quinolin-3-yl)methyl)-9H-purin-6-amine
CID 25070974
N-((8-chloro-2-(3,5-difluorophenyl)quinolin-3-yl)methyl)-9H-purin-6-amine
CID 25071606
N-[[8-chloro-2-[4-(trifluoromethyl)pyridin-3-yl]quinolin-3-yl]methyl]-7H-purin-6-amine
CID 57707800
N-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707867
N-[(1S)-1-[2-(5-chloro-2-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707907
N-[(1S)-1-[8-chloro-2-(2,3-difluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707910
N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
CID 57707933
N-((R)-1-(8-chloro-2-(3-fluorophenyl)quinolin-3-yl)ethyl)-9H-purin-6-amine
CID 57707968
N-[(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]propyl]-7H-purin-6-amine
CID 57707981
N-((8-chloro-2-(2-chloro-5-fluorophenyl)quinolin-3-yl)methyl)-9H-purin-6-amine
CID 57708022
N-[(1S)-1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57708033

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine (CID 160965649) is 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine is Brc1ncnc2nc[nH]c12.Fc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1.NCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is SXOVSVIHKSIVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N6.C17H11ClF4N2.C5H3BrN4/c23-16-3-1-2-11-6-12(8-28-20-19-21(30-9-29-19)32-10-31-20)17(33-18(11)16)14-7-13(24)4-5-15(14)22(25,26)27;18-14-3-1-2-9-6-10(8-23)15(24-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22;6-4-3-5(9-1-7-3)10-2-8-4/h1-7,9-10H,8H2,(H2,28,29,30,31,32);1-7H,8,23H2;1-2H,(H,7,8,9,10).
What are the key properties of 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine?
6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 1026.58 g/mol, XLogP of 12.28, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7H-purine;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanamine;N-[[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 160965649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).