2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine

C39H26N10O — CID 141080139

IUPAC2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine
SMILESc1ccc2[nH]c(C3=c4[nH]c(-c5[nH]cc6ccccc56)nc4=NC(c4nc5ccccc5[nH]4)(c4occ5ccccc45)N3c3ccn[nH]3)cc2c1
InChIInChI=1S/C39H26N10O/c1-4-12-25-23(10-1)20-40-32(25)36-45-33-34(30-19-22-9-3-6-14-27(22)42-30)49(31-17-18-41-48-31)39(47-37(33)46-36,35-26-13-5-2-11-24(26)21-50-35)38-43-28-15-7-8-16-29(28)44-38/h1-21,40,42H,(H,41,48)(H,43,44)(H,45,46,47)
InChIKeyMBKAEFWTZSJDBY-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.58
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine

2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine (PubChem CID 141080139) has the molecular formula C39H26N10O and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine
PubChem CID141080139
Molecular FormulaC39H26N10O
Molecular Weight650.71 g/mol
Exact Mass650.23
IUPAC Name2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine
SMILESc1ccc2[nH]c(C3=c4[nH]c(-c5[nH]cc6ccccc56)nc4=NC(c4nc5ccccc5[nH]4)(c4occ5ccccc45)N3c3ccn[nH]3)cc2c1
InChIInChI=1S/C39H26N10O/c1-4-12-25-23(10-1)20-40-32(25)36-45-33-34(30-19-22-9-3-6-14-27(22)42-30)49(31-17-18-41-48-31)39(47-37(33)46-36,35-26-13-5-2-11-24(26)21-50-35)38-43-28-15-7-8-16-29(28)44-38/h1-21,40,42H,(H,41,48)(H,43,44)(H,45,46,47)
InChIKeyMBKAEFWTZSJDBY-UHFFFAOYSA-N
XLogP6.58
TPSA146.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine with MolForge

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46226417
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136944955
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46190876
(S)-1-(6-(furan-3-yl)-2-methyl-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46226096
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone
CID 50939891
5-[3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
CID 137054976
2-[5-[[4-[[4-[4-[[1-[[5-(1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155545738
[6-(2,3-difluorophenoxy)-1H-pyrazolo[1,5-a]benzimidazol-3-yl]-[4-(morpholin-4-ylmethyl)-1H-indol-2-yl]methanone
CID 134424881
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 136227832
2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136935778

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine (CID 141080139) is 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine is c1ccc2[nH]c(C3=c4[nH]c(-c5[nH]cc6ccccc56)nc4=NC(c4nc5ccccc5[nH]4)(c4occ5ccccc45)N3c3ccn[nH]3)cc2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine?
The InChIKey is MBKAEFWTZSJDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N10O/c1-4-12-25-23(10-1)20-40-32(25)36-45-33-34(30-19-22-9-3-6-14-27(22)42-30)49(31-17-18-41-48-31)39(47-37(33)46-36,35-26-13-5-2-11-24(26)21-50-35)38-43-28-15-7-8-16-29(28)44-38/h1-21,40,42H,(H,41,48)(H,43,44)(H,45,46,47).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine?
2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine has a molecular weight of 650.71 g/mol, XLogP of 6.58, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-1-(1H-pyrazol-5-yl)-7H-purine is sourced from PubChem (CID 141080139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).