6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

C25H27N7 — CID 166954965

IUPAC6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C25H27N7/c1-18(19-5-9-32(10-6-19)17-24-15-26-7-8-27-24)30-25-12-22-11-20(3-4-21(22)13-28-25)23-14-29-31(2)16-23/h3-4,7-8,11-16,19H,1,5-6,9-10,17H2,2H3,(H,28,30)
InChIKeyDFOPLXGPCXWCAL-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.26
Rot. Bonds6

About 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166954965) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
PubChem CID166954965
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C25H27N7/c1-18(19-5-9-32(10-6-19)17-24-15-26-7-8-27-24)30-25-12-22-11-20(3-4-21(22)13-28-25)23-14-29-31(2)16-23/h3-4,7-8,11-16,19H,1,5-6,9-10,17H2,2H3,(H,28,30)
InChIKeyDFOPLXGPCXWCAL-UHFFFAOYSA-N
XLogP4.26
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (CID 166954965) is 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(Cc2cnccn2)CC1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
The InChIKey is DFOPLXGPCXWCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-18(19-5-9-32(10-6-19)17-24-15-26-7-8-27-24)30-25-12-22-11-20(3-4-21(22)13-28-25)23-14-29-31(2)16-23/h3-4,7-8,11-16,19H,1,5-6,9-10,17H2,2H3,(H,28,30).
What are the key properties of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?
6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 425.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166954965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).