3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol

C28H26FN5O — CID 71069245

IUPAC3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3)[nH]2)c1
InChIInChI=1S/C28H26FN5O/c1-3-17-12-22(25(29)24(35)13-17)26(28-32-15-23(34-28)19-6-4-5-16(2)11-19)33-20-7-8-21-18(14-20)9-10-31-27(21)30/h4-15,26,33,35H,3H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyGEVLUOFVCLIVIA-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.12
Rot. Bonds6

About 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol

3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol (PubChem CID 71069245) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
PubChem CID71069245
Molecular FormulaC28H26FN5O
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC Name3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3)[nH]2)c1
InChIInChI=1S/C28H26FN5O/c1-3-17-12-22(25(29)24(35)13-17)26(28-32-15-23(34-28)19-6-4-5-16(2)11-19)33-20-7-8-21-18(14-20)9-10-31-27(21)30/h4-15,26,33,35H,3H2,1-2H3,(H2,30,31)(H,32,34)
InChIKeyGEVLUOFVCLIVIA-UHFFFAOYSA-N
XLogP6.12
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The IUPAC name of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol (CID 71069245) is 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C)c3)[nH]2)c1.
What is the InChIKey of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The InChIKey is GEVLUOFVCLIVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-3-17-12-22(25(29)24(35)13-17)26(28-32-15-23(34-28)19-6-4-5-16(2)11-19)33-20-7-8-21-18(14-20)9-10-31-27(21)30/h4-15,26,33,35H,3H2,1-2H3,(H2,30,31)(H,32,34).
What are the key properties of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol has a molecular weight of 467.55 g/mol, XLogP of 6.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(3-methylphenyl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 71069245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).