tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine

C119H114N26O12 — CID 160927025

About tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine

tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine (PubChem CID 160927025) has the molecular formula C119H114N26O12 and a molecular weight of 2100.39 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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine
• PubChem CID: 160927025
• Molecular Formula: C119H114N26O12
• Molecular Weight: 2100.39 g/mol
• Exact Mass: 2098.91
• IUPAC Name: tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC#CC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2nccnc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C33H38N6O4.C29H25N7O3.C29H26N6O2.C28H25N7O3/c1-33(2,3)43-32(40)38-14-11-23(12-15-38)8-7-13-39(26-16-27(41-5)19-28(17-26)42-6)25-9-10-29-30(18-25)36-31(21-34-29)24-20-35-37(4)22-24;1-35-18-20(16-33-35)28-17-32-26-7-6-22(14-27(26)34-28)36(23-12-24(38-2)15-25(13-23)39-3)10-4-5-21-11-19(29(30)37)8-9-31-21;1-20-9-10-30-22(12-20)6-5-11-35(24-13-25(36-3)16-26(14-24)37-4)23-7-8-27-28(15-23)33-29(18-31-27)21-17-32-34(2)19-21;1-34-18-19(16-32-34)27-17-31-24-8-7-20(14-26(24)33-27)35(21-12-22(36-2)15-23(13-21)37-3)11-5-6-25-28(38-4)30-10-9-29-25/h9-10,16-23H,11-15H2,1-6H3;6-9,11-18H,10H2,1-3H3,(H2,30,37);7-10,12-19H,11H2,1-4H3;7-10,12-18H,11H2,1-4H3
• InChIKey: SSTVFFSGCKLAFP-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 394.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.39
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine (CID 160927025) is tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CC#CC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC#Cc2nccnc2OC)c2ccc3ncc(-c4cnn(C)c4)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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine?

The InChIKey is SSTVFFSGCKLAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4.C29H25N7O3.C29H26N6O2.C28H25N7O3/c1-33(2,3)43-32(40)38-14-11-23(12-15-38)8-7-13-39(26-16-27(41-5)19-28(17-26)42-6)25-9-10-29-30(18-25)36-31(21-34-29)24-20-35-37(4)22-24;1-35-18-20(16-33-35)28-17-32-26-7-6-22(14-27(26)34-28)36(23-12-24(38-2)15-25(13-23)39-3)10-4-5-21-11-19(29(30)37)8-9-31-21;1-20-9-10-30-22(12-20)6-5-11-35(24-13-25(36-3)16-26(14-24)37-4)23-7-8-27-28(15-23)33-29(18-31-27)21-17-32-34(2)19-21;1-34-18-19(16-32-34)27-17-31-24-8-7-20(14-26(24)33-27)35(21-12-22(36-2)15-23(13-21)37-3)11-5-6-25-28(38-4)30-10-9-29-25/h9-10,16-23H,11-15H2,1-6H3;6-9,11-18H,10H2,1-3H3,(H2,30,37);7-10,12-19H,11H2,1-4H3;7-10,12-18H,11H2,1-4H3.

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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine?

tert-butyl 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine has a molecular weight of 2100.39 g/mol, XLogP of 18.54, 26 rotatable bonds, 1 hydrogen bond donors, and 36 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]piperidine-1-carboxylate;2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-4-carboxamide;N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxypyrazin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]quinoxalin-6-amine is sourced from PubChem (CID 160927025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).