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

C29H27N7O4 — CID 89447613

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

N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89447613) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 89447613
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C29H27N7O4/c1-35-18-19(16-31-35)27-17-30-25-9-8-21(14-26(25)33-27)36(22-12-23(37-2)15-24(13-22)38-3)10-6-7-20-11-28(39-4)34-29(32-20)40-5/h8-9,11-18H,10H2,1-5H3
• InChIKey: YXSZZTIBRREMPU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 109.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89447613) is N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

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

The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

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

The InChIKey is YXSZZTIBRREMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-35-18-19(16-31-35)27-17-30-25-9-8-21(14-26(25)33-27)36(22-12-23(37-2)15-24(13-22)38-3)10-6-7-20-11-28(39-4)34-29(32-20)40-5/h8-9,11-18H,10H2,1-5H3.

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

N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 537.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89447613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).