3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine

C32H27N5O2 — CID 145033131

IUPAC3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCc1cc(OCc2ccccc2)cc(-c2cc3c(-c4nc5c([nH]4)C(C)(c4ccoc4)CC=C5)n[nH]c3cn2)c1
InChIInChI=1S/C32H27N5O2/c1-20-13-22(15-24(14-20)39-18-21-7-4-3-5-8-21)27-16-25-28(17-33-27)36-37-29(25)31-34-26-9-6-11-32(2,30(26)35-31)23-10-12-38-19-23/h3-10,12-17,19H,11,18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyIQLOUAGQZWJTJG-UHFFFAOYSA-N
MW513.60 g/mol
LogP7.22
Rot. Bonds6

About 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine

3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145033131) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID145033131
Molecular FormulaC32H27N5O2
Molecular Weight513.60 g/mol
Exact Mass513.22
IUPAC Name3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCc1cc(OCc2ccccc2)cc(-c2cc3c(-c4nc5c([nH]4)C(C)(c4ccoc4)CC=C5)n[nH]c3cn2)c1
InChIInChI=1S/C32H27N5O2/c1-20-13-22(15-24(14-20)39-18-21-7-4-3-5-8-21)27-16-25-28(17-33-27)36-37-29(25)31-34-26-9-6-11-32(2,30(26)35-31)23-10-12-38-19-23/h3-10,12-17,19H,11,18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyIQLOUAGQZWJTJG-UHFFFAOYSA-N
XLogP7.22
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
3-((S)-2-amino-3-phenylpropoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25221040

Frequently Asked Questions

What is the IUPAC name of 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine (CID 145033131) is 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine is Cc1cc(OCc2ccccc2)cc(-c2cc3c(-c4nc5c([nH]4)C(C)(c4ccoc4)CC=C5)n[nH]c3cn2)c1.
What is the InChIKey of 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is IQLOUAGQZWJTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2/c1-20-13-22(15-24(14-20)39-18-21-7-4-3-5-8-21)27-16-25-28(17-33-27)36-37-29(25)31-34-26-9-6-11-32(2,30(26)35-31)23-10-12-38-19-23/h3-10,12-17,19H,11,18H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine?
3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 513.60 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(furan-3-yl)-7-methyl-1,6-dihydrobenzimidazol-2-yl]-5-(3-methyl-5-phenylmethoxyphenyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145033131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).