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

C44H27N11S — CID 141036925

IUPAC2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc4ccc(-n5ncc6ccccc65)c(-c5nc6ccccc6[nH]5)c4c(-c4nc5ccccc5s4)c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C44H27N11S/c1-5-15-32-25(10-1)22-48-55(32)34-19-18-30-36(37(34)43-50-27-12-2-3-13-28(27)51-43)38(44-52-29-14-4-6-17-35(29)56-44)39(42-45-23-31-41(53-42)47-24-46-31)40(49-30)26-11-9-21-54-20-8-7-16-33(26)54/h1-20,22-24H,21H2,(H,50,51)(H,45,46,47,53)
InChIKeyFJOMGXWKWDWVJY-UHFFFAOYSA-N
MW741.84 g/mol
LogP9.39
Rot. Bonds5

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

2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole (PubChem CID 141036925) 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-indazol-1-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-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
PubChem CID141036925
Molecular FormulaC44H27N11S
Molecular Weight741.84 g/mol
Exact Mass741.22
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole
SMILESC1=CC2=C(c3nc4ccc(-n5ncc6ccccc65)c(-c5nc6ccccc6[nH]5)c4c(-c4nc5ccccc5s4)c3-c3ncc4[nH]cnc4n3)C=CCN2C=C1
InChIInChI=1S/C44H27N11S/c1-5-15-32-25(10-1)22-48-55(32)34-19-18-30-36(37(34)43-50-27-12-2-3-13-28(27)51-43)38(44-52-29-14-4-6-17-35(29)56-44)39(42-45-23-31-41(53-42)47-24-46-31)40(49-30)26-11-9-21-54-20-8-7-16-33(26)54/h1-20,22-24H,21H2,(H,50,51)(H,45,46,47,53)
InChIKeyFJOMGXWKWDWVJY-UHFFFAOYSA-N
XLogP9.39
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-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

6-N-imidazol-1-yl-4-N-(1H-indol-5-yl)-6-N-(3-phenylpropyl)thieno[3,2-d]pyrimidine-4,6-diamine
CID 44316744
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-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 11225077
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
4-[6-[5-(1-Piperazinyl)-2-thiazolyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 86275248
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
US9556187, Example 232
CID 136214313
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214371
5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214376
N-(6-(1H-pyrazol-4-yl)pyridin-3-yl)-2-(2-(thiazol-2-yl)-1H-indol-6-yl)pyrimidin-4-amine
CID 137387371
[4-methyl-1-[3-[4-(1,3-thiazol-2-yl)-2,3-dihydroindol-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 167366331

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-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-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole (CID 141036925) is 2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-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-indazol-1-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-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole is C1=CC2=C(c3nc4ccc(-n5ncc6ccccc65)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-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
The InChIKey is FJOMGXWKWDWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N11S/c1-5-15-32-25(10-1)22-48-55(32)34-19-18-30-36(37(34)43-50-27-12-2-3-13-28(27)51-43)38(44-52-29-14-4-6-17-35(29)56-44)39(42-45-23-31-41(53-42)47-24-46-31)40(49-30)26-11-9-21-54-20-8-7-16-33(26)54/h1-20,22-24H,21H2,(H,50,51)(H,45,46,47,53).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole?
2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-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 9.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-6-indazol-1-yl-3-(7H-purin-2-yl)-2-(4H-quinolizin-1-yl)quinolin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141036925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).