6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine

C40H29BrCl2F6N16 — CID 162210112

IUPAC6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8.C15H12ClF3N4.C5H3BrN4/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19;6-4-3-5(9-1-7-3)10-2-8-4/h2-10H,1H3,(H2,25,26,27,28,29);2-8H,20H2,1H3;1-2H,(H,7,8,9,10)/t10-;8-;/m00./s1
InChIKeyZSSRTXMAHBOHOQ-MOEBAOIMSA-N
MW998.58 g/mol
LogP10.16
Rot. Bonds6

About 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine

6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 162210112) has the molecular formula C40H29BrCl2F6N16 and a molecular weight of 998.58 g/mol. Its IUPAC name is 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID162210112
Molecular FormulaC40H29BrCl2F6N16
Molecular Weight998.58 g/mol
Exact Mass996.12
IUPAC Name6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESBrc1ncnc2nc[nH]c12.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8.C15H12ClF3N4.C5H3BrN4/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19;6-4-3-5(9-1-7-3)10-2-8-4/h2-10H,1H3,(H2,25,26,27,28,29);2-8H,20H2,1H3;1-2H,(H,7,8,9,10)/t10-;8-;/m00./s1
InChIKeyZSSRTXMAHBOHOQ-MOEBAOIMSA-N
XLogP10.16
TPSA208.39 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.58
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57708044
N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69096206
4-[6-[2-[(2-chloroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,5-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035490
2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 140537075
2-[2-(8-Chloro-6-methyl-1,5-naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridine;2-[2-[6-(1,1-difluoroethyl)-1,8-naphthyridin-2-yl]ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridine;methane;bis(2-[2-(6-methyl-1,8-naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridine);8-methyl-2-[2-(1,5-naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridine;2-(2-quinoxalin-2-ylethyl)-[1,2,4]triazolo[5,1-f][1,6]naphthyridine
CID 157291311
3-bromo-5-propan-2-ylpyridine;3-chloro-5-propan-2-ylpyridine;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;3-fluoro-5-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyrazine;bis(3-methyl-5-propan-2-ylpyridine);2-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-ylpyrimidine;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;4-propan-2-ylisoquinoline;2-propan-2-ylpyrimidin-5-amine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 158828415
6-chloro-3-[4-(2-cyclopropyl-1H-imidazol-5-yl)phenyl]-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine;3-[4-(2-cyclopropyl-1H-imidazol-5-yl)phenyl]-6-pyridin-4-yl-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine
CID 159647744
5-chloro-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-(6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 159723640
N-[(1S)-1-[8-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 159854110
6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 160451292
5-bromo-3-[2-(2-chloro-6-fluorophenyl)ethynyl]pyrazin-2-amine;2-bromo-6-(2-chloro-6-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine;bis(6-(2-chloro-6-fluorophenyl)-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5H-pyrrolo[2,3-b]pyrazine);3,5-dibromopyrazin-2-amine
CID 160828326
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 162210112) is 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is Brc1ncnc2nc[nH]c12.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is ZSSRTXMAHBOHOQ-MOEBAOIMSA-N. The full InChI is InChI=1S/C20H14ClF3N8.C15H12ClF3N4.C5H3BrN4/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19;6-4-3-5(9-1-7-3)10-2-8-4/h2-10H,1H3,(H2,25,26,27,28,29);2-8H,20H2,1H3;1-2H,(H,7,8,9,10)/t10-;8-;/m00./s1.
What are the key properties of 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 998.58 g/mol, XLogP of 10.16, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7H-purine;(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;N-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 162210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).