2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine

C26H27Cl2N7O2 — CID 175708215

About 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine

2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine (PubChem CID 175708215) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine
• PubChem CID: 175708215
• Molecular Formula: C26H27Cl2N7O2
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine
• SMILES: COc1cc(OC)c(Cl)c(Nc2cnc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ccc3n2)c1Cl
• InChI: InChI=1S/C26H27Cl2N7O2/c1-34-10-12-35(13-11-34)17-6-4-16(5-7-17)30-21-9-8-18-26(33-21)29-15-22(31-18)32-25-23(27)19(36-2)14-20(37-3)24(25)28/h4-9,14-15H,10-13H2,1-3H3,(H,31,32)(H,29,30,33)
• InChIKey: QMYBNILMYYYMIH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine?

The IUPAC name of 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine (CID 175708215) is 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine.

What is the SMILES notation for 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine?

The canonical SMILES for 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine is COc1cc(OC)c(Cl)c(Nc2cnc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ccc3n2)c1Cl.

What is the InChIKey of 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine?

The InChIKey is QMYBNILMYYYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-34-10-12-35(13-11-34)17-6-4-16(5-7-17)30-21-9-8-18-26(33-21)29-15-22(31-18)32-25-23(27)19(36-2)14-20(37-3)24(25)28/h4-9,14-15H,10-13H2,1-3H3,(H,31,32)(H,29,30,33).

What are the key properties of 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine?

2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine has a molecular weight of 540.46 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,6-dichloro-3,5-dimethoxyphenyl)-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[2,3-b]pyrazine-2,6-diamine is sourced from PubChem (CID 175708215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).