2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C112H98F3N24O11+ — CID 158901553

About 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 158901553) has the molecular formula C112H98F3N24O11+ and a molecular weight of 2013.17 g/mol. Its IUPAC name is 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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: 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 158901553
• Molecular Formula: C112H98F3N24O11+
• Molecular Weight: 2013.17 g/mol
• Exact Mass: 2011.78
• IUPAC Name: 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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.COc1cc(OC)cc(N(CC#Cc2ccc(C#N)cc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2ccccc2C#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c[n+](C)[nH]c4C(F)(F)F)nc3c2)c1
• InChI: InChI=1S/2C30H24N6O2.C29H27N7O4.C23H22F3N5O3/c1-35-20-23(18-33-35)30-19-32-28-11-10-24(15-29(28)34-30)36(25-13-26(37-2)16-27(14-25)38-3)12-4-5-21-6-8-22(17-31)9-7-21;1-35-20-23(18-33-35)30-19-32-28-11-10-24(15-29(28)34-30)36(25-13-26(37-2)16-27(14-25)38-3)12-6-9-21-7-4-5-8-22(21)17-31;1-35-18-19(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;1-30-13-18(22(29-30)23(24,25)26)21-12-27-19-5-4-14(10-20(19)28-21)31(6-7-32)15-8-16(33-2)11-17(9-15)34-3/h6-11,13-16,18-20H,12H2,1-3H3;4-5,7-8,10-11,13-16,18-20H,12H2,1-3H3;8-9,11-18H,10H2,1-5H3;4-5,8-13,32H,6-7H2,1-3H3/p+1
• InChIKey: JGJVKFJJDQPZEG-UHFFFAOYSA-O
• XLogP: 17.88
• TPSA: 375.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.17
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 158901553) is 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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.COc1cc(OC)cc(N(CC#Cc2ccc(C#N)cc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2ccccc2C#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c[n+](C)[nH]c4C(F)(F)F)nc3c2)c1.

What is the InChIKey of 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 JGJVKFJJDQPZEG-UHFFFAOYSA-O. The full InChI is InChI=1S/2C30H24N6O2.C29H27N7O4.C23H22F3N5O3/c1-35-20-23(18-33-35)30-19-32-28-11-10-24(15-29(28)34-30)36(25-13-26(37-2)16-27(14-25)38-3)12-4-5-21-6-8-22(17-31)9-7-21;1-35-20-23(18-33-35)30-19-32-28-11-10-24(15-29(28)34-30)36(25-13-26(37-2)16-27(14-25)38-3)12-6-9-21-7-4-5-8-22(21)17-31;1-35-18-19(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;1-30-13-18(22(29-30)23(24,25)26)21-12-27-19-5-4-14(10-20(19)28-21)31(6-7-32)15-8-16(33-2)11-17(9-15)34-3/h6-11,13-16,18-20H,12H2,1-3H3;4-5,7-8,10-11,13-16,18-20H,12H2,1-3H3;8-9,11-18H,10H2,1-5H3;4-5,8-13,32H,6-7H2,1-3H3/p+1.

What are the key properties of 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 2013.17 g/mol, XLogP of 17.88, 27 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]benzonitrile;2-(3,5-dimethoxy-N-[3-[2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium-4-yl]quinoxalin-6-yl]anilino)ethanol;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 158901553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).