N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

C112H96F3N23O9 — CID 158057907

About N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (PubChem CID 158057907) has the molecular formula C112H96F3N23O9 and a molecular weight of 1965.15 g/mol. Its IUPAC name is N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.

Molecular Properties

• Compound Name: N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
• PubChem CID: 158057907
• Molecular Formula: C112H96F3N23O9
• Molecular Weight: 1965.15 g/mol
• Exact Mass: 1963.77
• IUPAC Name: N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
• SMILES: COc1cc(OC)cc(N(CC#Cc2ccc(C#N)cc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cccc(N)c2)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(-c4cn(C)nc4C(F)(F)F)nc3c2)c1
• InChI: InChI=1S/2C30H24N6O2.C29H26N6O2.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;1-34-19-21(17-32-34)29-18-31-27-10-9-23(15-28(27)33-29)35(11-5-7-20-6-4-8-22(30)12-20)24-13-25(36-2)16-26(14-24)37-3;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;4,6,8-10,12-19H,11,30H2,1-3H3;4-5,8-13,32H,6-7H2,1-3H3
• InChIKey: FKHGJJBBCRLMGG-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 355.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.15
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?

The IUPAC name of N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (CID 158057907) is N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.

What is the SMILES notation for N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?

The canonical SMILES for N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is COc1cc(OC)cc(N(CC#Cc2ccc(C#N)cc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cccc(N)c2)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(-c4cn(C)nc4C(F)(F)F)nc3c2)c1.

What is the InChIKey of N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?

The InChIKey is FKHGJJBBCRLMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H24N6O2.C29H26N6O2.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;1-34-19-21(17-32-34)29-18-31-27-10-9-23(15-28(27)33-29)35(11-5-7-20-6-4-8-22(30)12-20)24-13-25(36-2)16-26(14-24)37-3;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;4,6,8-10,12-19H,11,30H2,1-3H3;4-5,8-13,32H,6-7H2,1-3H3.

What are the key properties of N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?

N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol has a molecular weight of 1965.15 g/mol, XLogP of 19.23, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-aminophenyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is sourced from PubChem (CID 158057907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).