N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine

C112H104F5N25O10 — CID 157397717

About N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine (PubChem CID 157397717) has the molecular formula C112H104F5N25O10 and a molecular weight of 2055.22 g/mol. Its IUPAC name is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine
• PubChem CID: 157397717
• Molecular Formula: C112H104F5N25O10
• Molecular Weight: 2055.22 g/mol
• Exact Mass: 2053.83
• IUPAC Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC#Cc2ncccc2C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC2CC2c2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(=O)NC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
• InChI: InChI=1S/C29H23F3N6O2.C29H28N6O2.C28H23F2N7O3.C26H30N6O3/c1-37-18-19(16-35-37)28-17-34-26-9-8-20(14-27(26)36-28)38(21-12-22(39-2)15-23(13-21)40-3)11-5-7-25-24(29(30,31)32)6-4-10-33-25;1-34-17-21(15-32-34)29-16-31-27-5-4-22(13-28(27)33-29)35(23-11-24(36-2)14-25(12-23)37-3)18-20-10-26(20)19-6-8-30-9-7-19;1-36-16-17(14-33-36)21-15-32-19-8-7-18(12-20(19)34-21)37(11-5-6-24-31-10-9-25(35-24)40-4)28-26(29)22(38-2)13-23(39-3)27(28)30;1-17(2)29-26(33)8-9-32(20-10-21(34-4)13-22(11-20)35-5)19-6-7-23-24(12-19)30-25(15-27-23)18-14-28-31(3)16-18/h4,6,8-10,12-18H,11H2,1-3H3;4-9,11-17,20,26H,10,18H2,1-3H3;7-10,12-16H,11H2,1-4H3;6-7,10-17H,8-9H2,1-5H3,(H,29,33)
• InChIKey: BMTSZJITCBJRIH-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 351.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.22
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine?

The IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine (CID 157397717) is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine.

What is the SMILES notation for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine?

The canonical SMILES for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2ncccc2C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC2CC2c2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(=O)NC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1.

What is the InChIKey of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine?

The InChIKey is BMTSZJITCBJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2.C29H28N6O2.C28H23F2N7O3.C26H30N6O3/c1-37-18-19(16-35-37)28-17-34-26-9-8-20(14-27(26)36-28)38(21-12-22(39-2)15-23(13-21)40-3)11-5-7-25-24(29(30,31)32)6-4-10-33-25;1-34-17-21(15-32-34)29-16-31-27-5-4-22(13-28(27)33-29)35(23-11-24(36-2)14-25(12-23)37-3)18-20-10-26(20)19-6-8-30-9-7-19;1-36-16-17(14-33-36)21-15-32-19-8-7-18(12-20(19)34-21)37(11-5-6-24-31-10-9-25(35-24)40-4)28-26(29)22(38-2)13-23(39-3)27(28)30;1-17(2)29-26(33)8-9-32(20-10-21(34-4)13-22(11-20)35-5)19-6-7-23-24(12-19)30-25(15-27-23)18-14-28-31(3)16-18/h4,6,8-10,12-18H,11H2,1-3H3;4-9,11-17,20,26H,10,18H2,1-3H3;7-10,12-16H,11H2,1-4H3;6-7,10-17H,8-9H2,1-5H3,(H,29,33).

What are the key properties of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine?

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine has a molecular weight of 2055.22 g/mol, XLogP of 19.45, 30 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-propan-2-ylpropanamide;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(2-pyridin-4-ylcyclopropyl)methyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl]quinoxalin-6-amine is sourced from PubChem (CID 157397717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).