2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine

C28H26N6O2 — CID 145033291

IUPAC2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine
SMILESCc1cc(OCCN(C)C)cc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C28H26N6O2/c1-17-11-19(13-20(12-17)36-10-8-34(2)3)24-14-22-25(15-29-24)32-33-27(22)28-30-23-6-4-5-21(26(23)31-28)18-7-9-35-16-18/h4-7,9,11-16H,8,10H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyUENNTJZSQUCGSG-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine

2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine (PubChem CID 145033291) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine
PubChem CID145033291
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine
SMILESCc1cc(OCCN(C)C)cc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C28H26N6O2/c1-17-11-19(13-20(12-17)36-10-8-34(2)3)24-14-22-25(15-29-24)32-33-27(22)28-30-23-6-4-5-21(26(23)31-28)18-7-9-35-16-18/h4-7,9,11-16H,8,10H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyUENNTJZSQUCGSG-UHFFFAOYSA-N
XLogP5.68
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine 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-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25222706
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225572
N-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine
CID 46238526
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225589
3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-indazol-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 46226079
3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 46226080
3-((S)-2-amino-3-(2-chloro-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 46226136
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-carbonitrile
CID 46226137
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine (CID 145033291) is 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine is Cc1cc(OCCN(C)C)cc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine?
The InChIKey is UENNTJZSQUCGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-17-11-19(13-20(12-17)36-10-8-34(2)3)24-14-22-25(15-29-24)32-33-27(22)28-30-23-6-4-5-21(26(23)31-28)18-7-9-35-16-18/h4-7,9,11-16H,8,10H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine?
2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine has a molecular weight of 478.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 145033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).