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

C27H21FN4 — CID 71618460

IUPAC6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(F)c5)ccc34)cn2)ccn1
InChIInChI=1S/C27H21FN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32)
InChIKeyJXZNSWDCKVMZNS-UHFFFAOYSA-N
MW420.49 g/mol
LogP6.42
Rot. Bonds5

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

6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine (PubChem CID 71618460) has the molecular formula C27H21FN4 and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
PubChem CID71618460
Molecular FormulaC27H21FN4
Molecular Weight420.49 g/mol
Exact Mass420.18
IUPAC Name6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(F)c5)ccc34)cn2)ccn1
InChIInChI=1S/C27H21FN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32)
InChIKeyJXZNSWDCKVMZNS-UHFFFAOYSA-N
XLogP6.42
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The IUPAC name of 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine (CID 71618460) is 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine is Cc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(F)c5)ccc34)cn2)ccn1.
What is the InChIKey of 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The InChIKey is JXZNSWDCKVMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32).
What are the key properties of 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine has a molecular weight of 420.49 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 71618460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).