6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine

C27H23FN4 — CID 90032573

IUPAC6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CN3C=Cc4cc(-c5cccc(F)c5)ccc4C3N)cn2)ccn1
InChIInChI=1S/C27H23FN4/c1-18-13-23(9-11-30-18)26-8-5-19(16-31-26)17-32-12-10-22-14-21(6-7-25(22)27(32)29)20-3-2-4-24(28)15-20/h2-16,27H,17,29H2,1H3
InChIKeySGISJRJQOIZGOD-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.70
Rot. Bonds4

About 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine

6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine (PubChem CID 90032573) has the molecular formula C27H23FN4 and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine
PubChem CID90032573
Molecular FormulaC27H23FN4
Molecular Weight422.51 g/mol
Exact Mass422.19
IUPAC Name6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CN3C=Cc4cc(-c5cccc(F)c5)ccc4C3N)cn2)ccn1
InChIInChI=1S/C27H23FN4/c1-18-13-23(9-11-30-18)26-8-5-19(16-31-26)17-32-12-10-22-14-21(6-7-25(22)27(32)29)20-3-2-4-24(28)15-20/h2-16,27H,17,29H2,1H3
InChIKeySGISJRJQOIZGOD-UHFFFAOYSA-N
XLogP5.70
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine?
The IUPAC name of 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine (CID 90032573) is 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine.
What is the SMILES notation for 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine?
The canonical SMILES for 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine is Cc1cc(-c2ccc(CN3C=Cc4cc(-c5cccc(F)c5)ccc4C3N)cn2)ccn1.
What is the InChIKey of 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine?
The InChIKey is SGISJRJQOIZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4/c1-18-13-23(9-11-30-18)26-8-5-19(16-31-26)17-32-12-10-22-14-21(6-7-25(22)27(32)29)20-3-2-4-24(28)15-20/h2-16,27H,17,29H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine?
6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine has a molecular weight of 422.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-1H-isoquinolin-1-amine is sourced from PubChem (CID 90032573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).