tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide

C106H121F3N24O13 — CID 157133226

About tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide

tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide (PubChem CID 157133226) has the molecular formula C106H121F3N24O13 and a molecular weight of 1996.28 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 157133226
• Molecular Formula: C106H121F3N24O13
• Molecular Weight: 1996.28 g/mol
• Exact Mass: 1994.95
• IUPAC Name: tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide
• SMILES: COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.COc1cc(OC)cc(N(CCN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C)CC5)c4)nc3c2)c1
• InChI: InChI=1S/C31H38N6O5.C27H32N6O3.C24H23F3N6O3.C24H28N6O2/c1-31(2,3)42-30(39)35-10-8-22(9-11-35)37-20-21(18-33-37)29-19-32-27-7-6-23(16-28(27)34-29)36(12-13-38)24-14-25(40-4)17-26(15-24)41-5;1-31-8-6-20(7-9-31)33-18-19(16-29-33)27-17-28-25-5-4-21(14-26(25)30-27)32(10-11-34)22-12-23(35-2)15-24(13-22)36-3;1-35-18-8-17(9-19(11-18)36-2)33(7-3-6-28-23(34)24(25,26)27)16-4-5-20-21(10-16)32-22(14-29-20)15-12-30-31-13-15;1-28(2)8-9-30(19-10-20(31-4)13-21(11-19)32-5)18-6-7-22-23(12-18)27-24(15-25-22)17-14-26-29(3)16-17/h6-7,14-20,22,38H,8-13H2,1-5H3;4-5,12-18,20,34H,6-11H2,1-3H3;4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31);6-7,10-16H,8-9H2,1-5H3
• InChIKey: AJHWGUAVLBCPFQ-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 377.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.28
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide (CID 157133226) is tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide is COc1cc(OC)cc(N(CCCNC(=O)C(F)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.COc1cc(OC)cc(N(CCN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C)CC5)c4)nc3c2)c1.

What is the InChIKey of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?

The InChIKey is AJHWGUAVLBCPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5.C27H32N6O3.C24H23F3N6O3.C24H28N6O2/c1-31(2,3)42-30(39)35-10-8-22(9-11-35)37-20-21(18-33-37)29-19-32-27-7-6-23(16-28(27)34-29)36(12-13-38)24-14-25(40-4)17-26(15-24)41-5;1-31-8-6-20(7-9-31)33-18-19(16-29-33)27-17-28-25-5-4-21(14-26(25)30-27)32(10-11-34)22-12-23(35-2)15-24(13-22)36-3;1-35-18-8-17(9-19(11-18)36-2)33(7-3-6-28-23(34)24(25,26)27)16-4-5-20-21(10-16)32-22(14-29-20)15-12-30-31-13-15;1-28(2)8-9-30(19-10-20(31-4)13-21(11-19)32-5)18-6-7-22-23(12-18)27-24(15-25-22)17-14-26-29(3)16-17/h6-7,14-20,22,38H,8-13H2,1-5H3;4-5,12-18,20,34H,6-11H2,1-3H3;4-5,8-14H,3,6-7H2,1-2H3,(H,28,34)(H,30,31);6-7,10-16H,8-9H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide?

tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 1996.28 g/mol, XLogP of 17.11, 33 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[7-[N-(2-hydroxyethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-(3,5-dimethoxy-N-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N'-(3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 157133226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).