6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole

C39H35N13O — CID 123642423

IUPAC6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole
SMILESCc1ncc(C)n2nc(CCc3nc4c5occ(-c6nc(C)n7nc(CCc8nc9c%10cccnc%10ccc9n8C)nc7c6C)c5ccc4n3C)nc12
InChIInChI=1S/C39H35N13O/c1-20-18-41-22(3)39-44-31(47-51(20)39)14-16-33-46-36-29(50(33)6)11-9-24-26(19-53-37(24)36)34-21(2)38-43-30(48-52(38)23(4)42-34)13-15-32-45-35-25-8-7-17-40-27(25)10-12-28(35)49(32)5/h7-12,17-19H,13-16H2,1-6H3
InChIKeySIOGSMGJAKFGBQ-UHFFFAOYSA-N
MW701.80 g/mol
LogP6.10
Rot. Bonds7

About 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole

6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole (PubChem CID 123642423) has the molecular formula C39H35N13O and a molecular weight of 701.80 g/mol. Its IUPAC name is 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole.

Molecular Properties

Compound Name6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole
PubChem CID123642423
Molecular FormulaC39H35N13O
Molecular Weight701.80 g/mol
Exact Mass701.31
IUPAC Name6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole
SMILESCc1ncc(C)n2nc(CCc3nc4c5occ(-c6nc(C)n7nc(CCc8nc9c%10cccnc%10ccc9n8C)nc7c6C)c5ccc4n3C)nc12
InChIInChI=1S/C39H35N13O/c1-20-18-41-22(3)39-44-31(47-51(20)39)14-16-33-46-36-29(50(33)6)11-9-24-26(19-53-37(24)36)34-21(2)38-43-30(48-52(38)23(4)42-34)13-15-32-45-35-25-8-7-17-40-27(25)10-12-28(35)49(32)5/h7-12,17-19H,13-16H2,1-6H3
InChIKeySIOGSMGJAKFGBQ-UHFFFAOYSA-N
XLogP6.10
TPSA147.83 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole?
The IUPAC name of 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole (CID 123642423) is 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole.
What is the SMILES notation for 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole?
The canonical SMILES for 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole is Cc1ncc(C)n2nc(CCc3nc4c5occ(-c6nc(C)n7nc(CCc8nc9c%10cccnc%10ccc9n8C)nc7c6C)c5ccc4n3C)nc12.
What is the InChIKey of 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole?
The InChIKey is SIOGSMGJAKFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N13O/c1-20-18-41-22(3)39-44-31(47-51(20)39)14-16-33-46-36-29(50(33)6)11-9-24-26(19-53-37(24)36)34-21(2)38-43-30(48-52(38)23(4)42-34)13-15-32-45-35-25-8-7-17-40-27(25)10-12-28(35)49(32)5/h7-12,17-19H,13-16H2,1-6H3.
What are the key properties of 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole?
6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole has a molecular weight of 701.80 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,8-dimethyl-2-[2-(3-methylimidazo[4,5-f]quinolin-2-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole is sourced from PubChem (CID 123642423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).