N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine

C25H20N6 — CID 71617872

IUPACN-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cnccn5)ccc34)cn2)ccn1
InChIInChI=1S/C25H20N6/c1-17-12-21(7-8-27-17)23-5-2-18(14-30-23)15-31-25-22-4-3-20(13-19(22)6-9-29-25)24-16-26-10-11-28-24/h2-14,16H,15H2,1H3,(H,29,31)
InChIKeyUKTGTZMEDHXAGW-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.07
Rot. Bonds5

About N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine

N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine (PubChem CID 71617872) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine
PubChem CID71617872
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC NameN-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cnccn5)ccc34)cn2)ccn1
InChIInChI=1S/C25H20N6/c1-17-12-21(7-8-27-17)23-5-2-18(14-30-23)15-31-25-22-4-3-20(13-19(22)6-9-29-25)24-16-26-10-11-28-24/h2-14,16H,15H2,1H3,(H,29,31)
InChIKeyUKTGTZMEDHXAGW-UHFFFAOYSA-N
XLogP5.07
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine?
The IUPAC name of N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine (CID 71617872) is N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine.
What is the SMILES notation for N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine?
The canonical SMILES for N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine is Cc1cc(-c2ccc(CNc3nccc4cc(-c5cnccn5)ccc34)cn2)ccn1.
What is the InChIKey of N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine?
The InChIKey is UKTGTZMEDHXAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6/c1-17-12-21(7-8-27-17)23-5-2-18(14-30-23)15-31-25-22-4-3-20(13-19(22)6-9-29-25)24-16-26-10-11-28-24/h2-14,16H,15H2,1H3,(H,29,31).
What are the key properties of N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine?
N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine has a molecular weight of 404.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylisoquinolin-1-amine is sourced from PubChem (CID 71617872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).