N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C28H23F2N7O3 — CID 89447586

About N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89447586) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 89447586
• Molecular Formula: C28H23F2N7O3
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• SMILES: COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
• InChI: InChI=1S/C28H23F2N7O3/c1-36-16-17(14-33-36)21-15-32-19-8-7-18(12-20(19)34-21)37(11-5-6-24-31-10-9-25(35-24)40-4)28-26(29)22(38-2)13-23(39-3)27(28)30/h7-10,12-16H,11H2,1-4H3
• InChIKey: JYQPFNMDHXKRKL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89447586) is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

What is the SMILES notation for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The canonical SMILES for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1.

What is the InChIKey of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The InChIKey is JYQPFNMDHXKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c1-36-16-17(14-33-36)21-15-32-19-8-7-18(12-20(19)34-21)37(11-5-6-24-31-10-9-25(35-24)40-4)28-26(29)22(38-2)13-23(39-3)27(28)30/h7-10,12-16H,11H2,1-4H3.

What are the key properties of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 543.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89447586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).