2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole

C46H28N10S — CID 141102775

IUPAC2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc(-c4ccc5ccccc5n4)c4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C46H28N10S/c1-2-12-30-26(10-1)18-21-34(50-30)41-28-19-20-29(43-51-31-13-3-4-14-32(31)52-43)39(46-53-33-15-5-6-17-37(33)57-46)38(28)40(45-47-24-35-44(55-45)49-25-48-35)42(54-41)27-11-9-23-56-22-8-7-16-36(27)56/h1-22,24-25H,23H2,(H,51,52)(H,47,48,49,55)
InChIKeyHQHQYMGKAVISNI-UHFFFAOYSA-N
MW752.87 g/mol
LogP10.27
Rot. Bonds5

About 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole

2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole (PubChem CID 141102775) has the molecular formula C46H28N10S and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole
PubChem CID141102775
Molecular FormulaC46H28N10S
Molecular Weight752.87 g/mol
Exact Mass752.22
IUPAC Name2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc(-c4ccc5ccccc5n4)c4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C46H28N10S/c1-2-12-30-26(10-1)18-21-34(50-30)41-28-19-20-29(43-51-31-13-3-4-14-32(31)52-43)39(46-53-33-15-5-6-17-37(33)57-46)38(28)40(45-47-24-35-44(55-45)49-25-48-35)42(54-41)27-11-9-23-56-22-8-7-16-36(27)56/h1-22,24-25H,23H2,(H,51,52)(H,47,48,49,55)
InChIKeyHQHQYMGKAVISNI-UHFFFAOYSA-N
XLogP10.27
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
5-[12-[4-(Piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
CID 44546426
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530531
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532390
N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532392
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
2-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
CID 42599731
2-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyridin-4-ium
CID 137077444
US9556187, Example 232
CID 136214313
11-(4-Fluoro-6-(9H-purin-6-ylthio)-1,3,5-triazin-2-yl)isoindolo[1,2-b][1,3]benzothiazole
CID 377207
7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine
CID 24863667
4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 68271663

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole (CID 141102775) is 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole is C1=CC2=C(c3nc(-c4ccc5ccccc5n4)c4ccc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c4c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1.
What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole?
The InChIKey is HQHQYMGKAVISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N10S/c1-2-12-30-26(10-1)18-21-34(50-30)41-28-19-20-29(43-51-31-13-3-4-14-32(31)52-43)39(46-53-33-15-5-6-17-37(33)57-46)38(28)40(45-47-24-35-44(55-45)49-25-48-35)42(54-41)27-11-9-23-56-22-8-7-16-36(27)56/h1-22,24-25H,23H2,(H,51,52)(H,47,48,49,55).
What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole?
2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole has a molecular weight of 752.87 g/mol, XLogP of 10.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-2-yl)-4-(7H-purin-2-yl)-1-quinolin-2-yl-3-(4H-quinolizin-1-yl)isoquinolin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 141102775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).