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

C25H22FN5O2 — CID 71069265

IUPAC3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccoc3)[nH]2)c1
InChIInChI=1S/C25H22FN5O2/c1-2-14-9-19(22(26)21(32)10-14)23(25-29-12-20(31-25)16-6-8-33-13-16)30-17-3-4-18-15(11-17)5-7-28-24(18)27/h3-13,23,30,32H,2H2,1H3,(H2,27,28)(H,29,31)
InChIKeyMVOCULNGGPVAAC-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.41
Rot. Bonds6

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

3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol (PubChem CID 71069265) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
PubChem CID71069265
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccoc3)[nH]2)c1
InChIInChI=1S/C25H22FN5O2/c1-2-14-9-19(22(26)21(32)10-14)23(25-29-12-20(31-25)16-6-8-33-13-16)30-17-3-4-18-15(11-17)5-7-28-24(18)27/h3-13,23,30,32H,2H2,1H3,(H2,27,28)(H,29,31)
InChIKeyMVOCULNGGPVAAC-UHFFFAOYSA-N
XLogP5.41
TPSA112.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The IUPAC name of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol (CID 71069265) is 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccoc3)[nH]2)c1.
What is the InChIKey of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
The InChIKey is MVOCULNGGPVAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-2-14-9-19(22(26)21(32)10-14)23(25-29-12-20(31-25)16-6-8-33-13-16)30-17-3-4-18-15(11-17)5-7-28-24(18)27/h3-13,23,30,32H,2H2,1H3,(H2,27,28)(H,29,31).
What are the key properties of 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol?
3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol has a molecular weight of 443.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-aminoisoquinolin-6-yl)amino]-[5-(furan-3-yl)-1H-imidazol-2-yl]methyl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 71069265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).