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

C44H27N11S — CID 141223231

IUPAC2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc4ccc(-c5n[nH]c6ccccc56)c(-c5nc6ccccc6[nH]5)c4c(-c4nc5ccccc5s4)c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C44H27N11S/c1-2-12-27-24(10-1)39(54-53-27)26-18-19-31-36(35(26)43-49-28-13-3-4-14-29(28)50-43)37(44-51-30-15-5-6-17-34(30)56-44)38(42-45-22-32-41(52-42)47-23-46-32)40(48-31)25-11-9-21-55-20-8-7-16-33(25)55/h1-20,22-23H,21H2,(H,49,50)(H,53,54)(H,45,46,47,52)
InChIKeyXWUJVSKHPFYEEQ-UHFFFAOYSA-N
MW741.84 g/mol
LogP9.60
Rot. Bonds5

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

2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole (PubChem CID 141223231) has the molecular formula C44H27N11S and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
PubChem CID141223231
Molecular FormulaC44H27N11S
Molecular Weight741.84 g/mol
Exact Mass741.22
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc4ccc(-c5n[nH]c6ccccc56)c(-c5nc6ccccc6[nH]5)c4c(-c4nc5ccccc5s4)c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C44H27N11S/c1-2-12-27-24(10-1)39(54-53-27)26-18-19-31-36(35(26)43-49-28-13-3-4-14-29(28)50-43)37(44-51-30-15-5-6-17-34(30)56-44)38(42-45-22-32-41(52-42)47-23-46-32)40(48-31)25-11-9-21-55-20-8-7-16-33(25)55/h1-20,22-23H,21H2,(H,49,50)(H,53,54)(H,45,46,47,52)
InChIKeyXWUJVSKHPFYEEQ-UHFFFAOYSA-N
XLogP9.60
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)-N-(thiazol-2-ylmethyl)-1H-indazol-5-amine
CID 135441185
N,N-dimethyl-1-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214370
5-pyridin-3-yl-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214375
1-cyclopentyl-N-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 136643031
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 136643073
2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
CID 137019247
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137019316
5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137109241
N-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
CID 155678825
6-[4-Amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515028
6-[4-Amino-1-[[3-(2-methylimidazol-1-yl)naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 121403207
4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134474243

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole (CID 141223231) is 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole is C1=CC2=C(c3nc4ccc(-c5n[nH]c6ccccc56)c(-c5nc6ccccc6[nH]5)c4c(-c4nc5ccccc5s4)c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
The InChIKey is XWUJVSKHPFYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N11S/c1-2-12-27-24(10-1)39(54-53-27)26-18-19-31-36(35(26)43-49-28-13-3-4-14-29(28)50-43)37(44-51-30-15-5-6-17-34(30)56-44)38(42-45-22-32-41(52-42)47-23-46-32)40(48-31)25-11-9-21-55-20-8-7-16-33(25)55/h1-20,22-23H,21H2,(H,49,50)(H,53,54)(H,45,46,47,52).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole has a molecular weight of 741.84 g/mol, XLogP of 9.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-6-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141223231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).