bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide

C44H46Cl3I3N14O6 — CID 167647605

About bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide

bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide (PubChem CID 167647605) has the molecular formula C44H46Cl3I3N14O6 and a molecular weight of 1354.01 g/mol. Its IUPAC name is bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide
• PubChem CID: 167647605
• Molecular Formula: C44H46Cl3I3N14O6
• Molecular Weight: 1354.01 g/mol
• Exact Mass: 1351.99
• IUPAC Name: bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide
• SMILES: COc1cc(OC)c(Cl)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1.COc1cc(OC)c(Cl)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1.Cl.I.II
• InChI: InChI=1S/2C22H22ClN7O3.ClH.I2.HI/c2*1-11-14(9-30(3)28-11)15-8-25-21(24)20(26-15)16-10-29(2)22(31)19(27-16)13-6-12(32-4)7-17(33-5)18(13)23;;1-2;/h2*6-10H,1-5H3,(H2,24,25);1H;;1H
• InChIKey: UZNSXUWAZXGLSC-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 245.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.01
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide?

The IUPAC name of bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide (CID 167647605) is bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide.

What is the SMILES notation for bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide?

The canonical SMILES for bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide is COc1cc(OC)c(Cl)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1.COc1cc(OC)c(Cl)c(-c2nc(-c3nc(-c4cn(C)nc4C)cnc3N)cn(C)c2=O)c1.Cl.I.II.

What is the InChIKey of bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide?

The InChIKey is UZNSXUWAZXGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22ClN7O3.ClH.I2.HI/c2*1-11-14(9-30(3)28-11)15-8-25-21(24)20(26-15)16-10-29(2)22(31)19(27-16)13-6-12(32-4)7-17(33-5)18(13)23;;1-2;/h2*6-10H,1-5H3,(H2,24,25);1H;;1H.

What are the key properties of bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide?

bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide has a molecular weight of 1354.01 g/mol, XLogP of 8.54, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-3-(2-chloro-3,5-dimethoxyphenyl)-1-methylpyrazin-2-one);molecular iodine;hydrochloride;hydroiodide is sourced from PubChem (CID 167647605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).