2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane

C77H88F3N17O8 — CID 157395125

About 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane

2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane (PubChem CID 157395125) has the molecular formula C77H88F3N17O8 and a molecular weight of 1436.66 g/mol. Its IUPAC name is 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane.

Molecular Properties

• Compound Name: 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane
• PubChem CID: 157395125
• Molecular Formula: C77H88F3N17O8
• Molecular Weight: 1436.66 g/mol
• Exact Mass: 1435.70
• IUPAC Name: 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane
• SMILES: C.COc1cc(OC)c(C)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.Cn1cc(-c2cnc3ccc(N(CCN)c4cc(F)cc(OCCO)c4)cc3n2)cn1
• InChI: InChI=1S/C31H36F2N6O3.C23H25N5O3.C22H23FN6O2.CH4/c1-40-25-14-24(15-26(17-25)41-2)38(11-5-10-37-12-9-31(32,33)21-37)23-7-8-27-28(16-23)36-29(19-34-27)22-18-35-39(20-22)30-6-3-4-13-42-30;1-15-22(10-18(30-3)11-23(15)31-4)28(7-8-29)17-5-6-19-20(9-17)26-21(13-24-19)16-12-25-27(2)14-16;1-28-14-15(12-26-28)22-13-25-20-3-2-17(11-21(20)27-22)29(5-4-24)18-8-16(23)9-19(10-18)31-7-6-30;/h7-8,14-20,30H,3-6,9-13,21H2,1-2H3;5-6,9-14,29H,7-8H2,1-4H3;2-3,8-14,30H,4-7,24H2,1H3;1H4
• InChIKey: BMMCGGAYCNPCJC-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 265.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.66
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane?

The IUPAC name of 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane (CID 157395125) is 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane.

What is the SMILES notation for 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane?

The canonical SMILES for 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane is C.COc1cc(OC)c(C)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.Cn1cc(-c2cnc3ccc(N(CCN)c4cc(F)cc(OCCO)c4)cc3n2)cn1.

What is the InChIKey of 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane?

The InChIKey is BMMCGGAYCNPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3.C23H25N5O3.C22H23FN6O2.CH4/c1-40-25-14-24(15-26(17-25)41-2)38(11-5-10-37-12-9-31(32,33)21-37)23-7-8-27-28(16-23)36-29(19-34-27)22-18-35-39(20-22)30-6-3-4-13-42-30;1-15-22(10-18(30-3)11-23(15)31-4)28(7-8-29)17-5-6-19-20(9-17)26-21(13-24-19)16-12-25-27(2)14-16;1-28-14-15(12-26-28)22-13-25-20-3-2-17(11-21(20)27-22)29(5-4-24)18-8-16(23)9-19(10-18)31-7-6-30;/h7-8,14-20,30H,3-6,9-13,21H2,1-2H3;5-6,9-14,29H,7-8H2,1-4H3;2-3,8-14,30H,4-7,24H2,1H3;1H4.

What are the key properties of 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane?

2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane has a molecular weight of 1436.66 g/mol, XLogP of 12.84, 25 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-fluorophenoxy]ethanol;N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-amine;2-(3,5-dimethoxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;methane is sourced from PubChem (CID 157395125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).