2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole

C38H28N14S — CID 141287360

IUPAC2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole
SMILESc1cnc2nc(-n3c(-c4cc5ccccc5[nH]4)nc4c(-c5ncc6[nH]cnc6n5)c(-c5nccs5)c(-c5cc[nH]n5)c(N5CCNCC5)c43)ccc2c1
InChIInChI=1S/C38H28N14S/c1-2-6-23-22(4-1)18-25(46-23)37-48-31-30(36-42-19-26-35(49-36)44-20-43-26)29(38-41-14-17-53-38)28(24-9-11-45-50-24)32(51-15-12-39-13-16-51)33(31)52(37)27-8-7-21-5-3-10-40-34(21)47-27/h1-11,14,17-20,39,46H,12-13,15-16H2,(H,45,50)(H,42,43,44,49)
InChIKeyFKZYJWCVOACLBF-UHFFFAOYSA-N
MW712.81 g/mol
LogP6.37
Rot. Bonds6

About 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole

2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole (PubChem CID 141287360) has the molecular formula C38H28N14S and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole
PubChem CID141287360
Molecular FormulaC38H28N14S
Molecular Weight712.81 g/mol
Exact Mass712.23
IUPAC Name2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole
SMILESc1cnc2nc(-n3c(-c4cc5ccccc5[nH]4)nc4c(-c5ncc6[nH]cnc6n5)c(-c5nccs5)c(-c5cc[nH]n5)c(N5CCNCC5)c43)ccc2c1
InChIInChI=1S/C38H28N14S/c1-2-6-23-22(4-1)18-25(46-23)37-48-31-30(36-42-19-26-35(49-36)44-20-43-26)29(38-41-14-17-53-38)28(24-9-11-45-50-24)32(51-15-12-39-13-16-51)33(31)52(37)27-8-7-21-5-3-10-40-34(21)47-27/h1-11,14,17-20,39,46H,12-13,15-16H2,(H,45,50)(H,42,43,44,49)
InChIKeyFKZYJWCVOACLBF-UHFFFAOYSA-N
XLogP6.37
TPSA170.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole 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
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
N-(6-(1H-pyrazol-4-yl)pyridin-3-yl)-2-(2-(thiazol-2-yl)-1H-indol-6-yl)pyrimidin-4-amine
CID 137387371
2-[1-methyl-2-(1,3-thiazol-2-yl)indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 137387451
N-[4-(1H-pyrazol-4-yl)phenyl]-2-[2-(1,3-thiazol-2-yl)-1H-indol-6-yl]pyrimidin-4-amine
CID 137387738
[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-yl]methanamine
CID 146424365
[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
2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 123481644
5-[[4-(1H-imidazol-5-ylmethyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-(1H-pyrazol-4-ylmethyl)indole-2-carbonitrile
CID 124120036
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine
CID 137108100
2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine
CID 141325335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole (CID 141287360) is 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole is c1cnc2nc(-n3c(-c4cc5ccccc5[nH]4)nc4c(-c5ncc6[nH]cnc6n5)c(-c5nccs5)c(-c5cc[nH]n5)c(N5CCNCC5)c43)ccc2c1.
What is the InChIKey of 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole?
The InChIKey is FKZYJWCVOACLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N14S/c1-2-6-23-22(4-1)18-25(46-23)37-48-31-30(36-42-19-26-35(49-36)44-20-43-26)29(38-41-14-17-53-38)28(24-9-11-45-50-24)32(51-15-12-39-13-16-51)33(31)52(37)27-8-7-21-5-3-10-40-34(21)47-27/h1-11,14,17-20,39,46H,12-13,15-16H2,(H,45,50)(H,42,43,44,49).
What are the key properties of 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole?
2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole has a molecular weight of 712.81 g/mol, XLogP of 6.37, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-2-yl)-1-(1,8-naphthyridin-2-yl)-7-piperazin-1-yl-4-(7H-purin-2-yl)-6-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 141287360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).