tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C115H111F3N24O14 — CID 157369694

About tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 157369694) has the molecular formula C115H111F3N24O14 and a molecular weight of 2110.30 g/mol. Its IUPAC name is tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 157369694
• Molecular Formula: C115H111F3N24O14
• Molecular Weight: 2110.30 g/mol
• Exact Mass: 2108.87
• IUPAC Name: tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-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#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)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/C33H38N6O5.C30H24N6O2.C29H27N7O4.C23H22F3N5O3/c1-32(2,3)44-31(40)38-14-11-33(41,12-15-38)10-7-13-39(25-16-26(42-5)19-27(17-25)43-6)24-8-9-28-29(18-24)36-30(21-34-28)23-20-35-37(4)22-23;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/h8-9,16-22,41H,11-15H2,1-6H3;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
• InChIKey: BJPMUSIRYBFAGG-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 399.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.30
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The IUPAC name of tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 157369694) is tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-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 tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The canonical SMILES for tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-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#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)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 tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The InChIKey is BJPMUSIRYBFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5.C30H24N6O2.C29H27N7O4.C23H22F3N5O3/c1-32(2,3)44-31(40)38-14-11-33(41,12-15-38)10-7-13-39(25-16-26(42-5)19-27(17-25)43-6)24-8-9-28-29(18-24)36-30(21-34-28)23-20-35-37(4)22-23;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/h8-9,16-22,41H,11-15H2,1-6H3;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.

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

tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 2110.30 g/mol, XLogP of 18.30, 27 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]-4-hydroxypiperidine-1-carboxylate;2-[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-(3,5-dimethoxyphenyl)-N-[3-(2,6-dimethoxypyrimidin-4-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 157369694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).