N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine

C113H111F6N27O9 — CID 158500262

About N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine

N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine (PubChem CID 158500262) has the molecular formula C113H111F6N27O9 and a molecular weight of 2105.30 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine
• PubChem CID: 158500262
• Molecular Formula: C113H111F6N27O9
• Molecular Weight: 2105.30 g/mol
• Exact Mass: 2103.90
• IUPAC Name: N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC#Cc2cnc3[nH]ccc3n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)c1.COc1cc(OC)cc(N(Cc2cccc(N(C)C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C32H37N7O2.C29H24N8O2.C28H29N7O2.C24H21F6N5O3/c1-22(2)38(21-23-8-6-7-9-29(23)33)12-13-39(26-14-27(40-4)17-28(15-26)41-5)25-10-11-30-31(16-25)36-32(19-34-30)24-18-35-37(3)20-24;1-36-18-19(15-33-36)28-17-31-25-7-6-21(13-27(25)35-28)37(22-11-23(38-2)14-24(12-22)39-3)10-4-5-20-16-32-29-26(34-20)8-9-30-29;1-33(2)28-8-6-7-20(31-28)18-35(22-11-23(36-4)14-24(12-22)37-5)21-9-10-25-26(13-21)32-27(16-29-25)19-15-30-34(3)17-19;1-34-22(24(28,29)30)20(21(33-34)23(25,26)27)19-12-31-17-5-4-13(10-18(17)32-19)35(6-7-36)14-8-15(37-2)11-16(9-14)38-3/h6-11,14-20,22H,12-13,21,33H2,1-5H3;6-9,11-18H,10H2,1-3H3,(H,30,32);6-17H,18H2,1-5H3;4-5,8-12,36H,6-7H2,1-3H3
• InChIKey: HJULKSMWTMOUII-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 368.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.30
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

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-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine?

The IUPAC name of N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine (CID 158500262) is N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine.

What is the SMILES notation for N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine?

The canonical SMILES for N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CC#Cc2cnc3[nH]ccc3n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN(Cc2ccccc2N)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)c1.COc1cc(OC)cc(N(Cc2cccc(N(C)C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine?

The InChIKey is HJULKSMWTMOUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2.C29H24N8O2.C28H29N7O2.C24H21F6N5O3/c1-22(2)38(21-23-8-6-7-9-29(23)33)12-13-39(26-14-27(40-4)17-28(15-26)41-5)25-10-11-30-31(16-25)36-32(19-34-30)24-18-35-37(3)20-24;1-36-18-19(15-33-36)28-17-31-25-7-6-21(13-27(25)35-28)37(22-11-23(38-2)14-24(12-22)39-3)10-4-5-20-16-32-29-26(34-20)8-9-30-29;1-33(2)28-8-6-7-20(31-28)18-35(22-11-23(36-4)14-24(12-22)37-5)21-9-10-25-26(13-21)32-27(16-29-25)19-15-30-34(3)17-19;1-34-22(24(28,29)30)20(21(33-34)23(25,26)27)19-12-31-17-5-4-13(10-18(17)32-19)35(6-7-36)14-8-15(37-2)11-16(9-14)38-3/h6-11,14-20,22H,12-13,21,33H2,1-5H3;6-9,11-18H,10H2,1-3H3,(H,30,32);6-17H,18H2,1-5H3;4-5,8-12,36H,6-7H2,1-3H3.

What are the key properties of N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine?

N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine has a molecular weight of 2105.30 g/mol, XLogP of 20.25, 32 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-aminophenyl)methyl]-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol;N-(3,5-dimethoxyphenyl)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)prop-2-ynyl]quinoxalin-6-amine is sourced from PubChem (CID 158500262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).