6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile

C23H16ClN9 — CID 137431058

About 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile

6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile (PubChem CID 137431058) has the molecular formula C23H16ClN9 and a molecular weight of 453.90 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile
• PubChem CID: 137431058
• Molecular Formula: C23H16ClN9
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.12
• IUPAC Name: 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile
• SMILES: Cn1ccc(-c2nc(NCc3cncnc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
• InChI: InChI=1S/C23H16ClN9/c1-33-6-4-18(32-33)22-21(16-7-15-3-2-5-28-20(15)17(24)8-16)30-19(9-25)23(31-22)29-12-14-10-26-13-27-11-14/h2-8,10-11,13H,12H2,1H3,(H,29,31)
• InChIKey: YTVCZTGCURDLFV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 118.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile?

The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile (CID 137431058) is 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile.

What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile?

The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile is Cn1ccc(-c2nc(NCc3cncnc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.

What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile?

The InChIKey is YTVCZTGCURDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN9/c1-33-6-4-18(32-33)22-21(16-7-15-3-2-5-28-20(15)17(24)8-16)30-19(9-25)23(31-22)29-12-14-10-26-13-27-11-14/h2-8,10-11,13H,12H2,1H3,(H,29,31).

What are the key properties of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile?

6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile has a molecular weight of 453.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylmethylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).