N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine

C29H24N8O2 — CID 89447616

About N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine (PubChem CID 89447616) has the molecular formula C29H24N8O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine
• PubChem CID: 89447616
• Molecular Formula: C29H24N8O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC#Cc2cnc3[nH]ccc3n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C29H24N8O2/c1-36-18-19(15-33-36)28-17-31-25-7-6-21(13-27(25)35-28)37(22-11-23(38-2)14-24(12-22)39-3)10-4-5-20-16-32-29-26(34-20)8-9-30-29/h6-9,11-18H,10H2,1-3H3,(H,30,32)
• InChIKey: JMYSJBYJRVLWPM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine (CID 89447616) is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine.

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

The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2cnc3[nH]ccc3n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

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

The InChIKey is JMYSJBYJRVLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O2/c1-36-18-19(15-33-36)28-17-31-25-7-6-21(13-27(25)35-28)37(22-11-23(38-2)14-24(12-22)39-3)10-4-5-20-16-32-29-26(34-20)8-9-30-29/h6-9,11-18H,10H2,1-3H3,(H,30,32).

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

N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine has a molecular weight of 516.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine is sourced from PubChem (CID 89447616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).