N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

C103H112F3N25O10 — CID 160844823

About N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 160844823) has the molecular formula C103H112F3N25O10 and a molecular weight of 1917.19 g/mol. Its IUPAC name is N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
• PubChem CID: 160844823
• Molecular Formula: C103H112F3N25O10
• Molecular Weight: 1917.19 g/mol
• Exact Mass: 1915.90
• IUPAC Name: N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
• SMILES: C.CCc1c(-c2cnc3ccc(N(CCNCC(F)(F)F)c4cc(OC)cc(OC)c4)cc3n2)cnn1C.CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C.COc1cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc2c1OCO2.COc1cc(OC)cc(N(CC#Cc2ccnc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C27H24N8O2.C26H29F3N6O2.C25H28N6O3.C24H27N5O3.CH4/c1-34-17-18(15-31-34)26-16-30-24-7-6-20(13-25(24)33-26)35(10-4-5-19-8-9-29-27(28)32-19)21-11-22(36-2)14-23(12-21)37-3;1-5-25-21(14-32-34(25)2)24-15-31-22-7-6-17(12-23(22)33-24)35(9-8-30-16-26(27,28)29)18-10-19(36-3)13-20(11-18)37-4;1-16(2)26-7-8-31(19-10-23(32-4)25-24(11-19)33-15-34-25)18-5-6-20-21(9-18)29-22(13-27-20)17-12-28-30(3)14-17;1-5-24-20(14-26-28(24)2)23-15-25-21-7-6-16(12-22(21)27-23)29(8-9-30)17-10-18(31-3)13-19(11-17)32-4;/h6-9,11-17H,10H2,1-3H3,(H2,28,29,32);6-7,10-15,30H,5,8-9,16H2,1-4H3;5-6,9-14,16,26H,7-8,15H2,1-4H3;6-7,10-15,30H,5,8-9H2,1-4H3;1H4
• InChIKey: SIMSVIXLKOAYQE-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 366.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.19
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The IUPAC name of N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 160844823) is N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

What is the SMILES notation for N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The canonical SMILES for N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is C.CCc1c(-c2cnc3ccc(N(CCNCC(F)(F)F)c4cc(OC)cc(OC)c4)cc3n2)cnn1C.CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C.COc1cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc2c1OCO2.COc1cc(OC)cc(N(CC#Cc2ccnc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The InChIKey is SIMSVIXLKOAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2.C26H29F3N6O2.C25H28N6O3.C24H27N5O3.CH4/c1-34-17-18(15-31-34)26-16-30-24-7-6-20(13-25(24)33-26)35(10-4-5-19-8-9-29-27(28)32-19)21-11-22(36-2)14-23(12-21)37-3;1-5-25-21(14-32-34(25)2)24-15-31-22-7-6-17(12-23(22)33-24)35(9-8-30-16-26(27,28)29)18-10-19(36-3)13-20(11-18)37-4;1-16(2)26-7-8-31(19-10-23(32-4)25-24(11-19)33-15-34-25)18-5-6-20-21(9-18)29-22(13-27-20)17-12-28-30(3)14-17;1-5-24-20(14-26-28(24)2)23-15-25-21-7-6-16(12-22(21)27-23)29(8-9-30)17-10-18(31-3)13-19(11-17)32-4;/h6-9,11-17H,10H2,1-3H3,(H2,28,29,32);6-7,10-15,30H,5,8-9,16H2,1-4H3;5-6,9-14,16,26H,7-8,15H2,1-4H3;6-7,10-15,30H,5,8-9H2,1-4H3;1H4.

What are the key properties of N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?

N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine has a molecular weight of 1917.19 g/mol, XLogP of 16.79, 32 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-aminopyrimidin-4-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;2-(N-[3-(5-ethyl-1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;methane;N'-(7-methoxy-1,3-benzodioxol-5-yl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 160844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).