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

C25H27N7 — CID 166955007

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

6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166955007) 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-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
• PubChem CID: 166955007
• Molecular Formula: C25H27N7
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.23
• IUPAC Name: 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(Cc2ncccn2)CC1
• InChI: InChI=1S/C25H27N7/c1-18(19-6-10-32(11-7-19)17-25-26-8-3-9-27-25)30-24-13-22-12-20(4-5-21(22)14-28-24)23-15-29-31(2)16-23/h3-5,8-9,12-16,19H,1,6-7,10-11,17H2,2H3,(H,28,30)
• InChIKey: HJDKFOBVIYUKOF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (CID 166955007) is 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The canonical SMILES for 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C1CCN(Cc2ncccn2)CC1.

What is the InChIKey of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The InChIKey is HJDKFOBVIYUKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-18(19-6-10-32(11-7-19)17-25-26-8-3-9-27-25)30-24-13-22-12-20(4-5-21(22)14-28-24)23-15-29-31(2)16-23/h3-5,8-9,12-16,19H,1,6-7,10-11,17H2,2H3,(H,28,30).

What are the key properties of 6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

6-(1-methylpyrazol-4-yl)-N-[1-[1-(pyrimidin-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-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166955007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).