N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine

C102H101BrF4N22O10S — CID 157150605

About N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine

N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine (PubChem CID 157150605) has the molecular formula C102H101BrF4N22O10S and a molecular weight of 1983.04 g/mol. Its IUPAC name is N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine
• PubChem CID: 157150605
• Molecular Formula: C102H101BrF4N22O10S
• Molecular Weight: 1983.04 g/mol
• Exact Mass: 1980.69
• IUPAC Name: N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine
• SMILES: CCC#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.COc1cc(OC)c(F)c(N(CCCNCC(C)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F.COc1cc(OC)cc(N(CC#Cc2cccnc2Br)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C28H23BrN6O2.C26H28F4N6O2.C25H25N5O2.C23H25N5O4S/c1-34-18-20(16-32-34)27-17-31-25-9-8-21(14-26(25)33-27)35(11-5-7-19-6-4-10-30-28(19)29)22-12-23(36-2)15-24(13-22)37-3;1-26(29,30)15-31-8-5-9-36(25-23(27)21(37-3)11-22(38-4)24(25)28)17-6-7-18-19(10-17)34-20(13-32-18)16-12-33-35(2)14-16;1-5-6-7-10-30(20-11-21(31-3)14-22(12-20)32-4)19-8-9-23-24(13-19)28-25(16-26-23)18-15-27-29(2)17-18;1-27-15-16(13-25-27)23-14-24-21-6-5-17(11-22(21)26-23)28(7-8-33(4,29)30)18-9-19(31-2)12-20(10-18)32-3/h4,6,8-10,12-18H,11H2,1-3H3;6-7,10-14,31H,5,8-9,15H2,1-4H3;8-9,11-17H,5,10H2,1-4H3;5-6,9-15H,7-8H2,1-4H3
• InChIKey: ALFFBQMACTURBG-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 320.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.04
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine?

The IUPAC name of N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine (CID 157150605) is N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine.

What is the SMILES notation for N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine?

The canonical SMILES for N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine is CCC#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.COc1cc(OC)c(F)c(N(CCCNCC(C)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F.COc1cc(OC)cc(N(CC#Cc2cccnc2Br)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine?

The InChIKey is ALFFBQMACTURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O2.C26H28F4N6O2.C25H25N5O2.C23H25N5O4S/c1-34-18-20(16-32-34)27-17-31-25-9-8-21(14-26(25)33-27)35(11-5-7-19-6-4-10-30-28(19)29)22-12-23(36-2)15-24(13-22)37-3;1-26(29,30)15-31-8-5-9-36(25-23(27)21(37-3)11-22(38-4)24(25)28)17-6-7-18-19(10-17)34-20(13-32-18)16-12-33-35(2)14-16;1-5-6-7-10-30(20-11-21(31-3)14-22(12-20)32-4)19-8-9-23-24(13-19)28-25(16-26-23)18-15-27-29(2)17-18;1-27-15-16(13-25-27)23-14-24-21-6-5-17(11-22(21)26-23)28(7-8-33(4,29)30)18-9-19(31-2)12-20(10-18)32-3/h4,6,8-10,12-18H,11H2,1-3H3;6-7,10-14,31H,5,8-9,15H2,1-4H3;8-9,11-17H,5,10H2,1-4H3;5-6,9-15H,7-8H2,1-4H3.

What are the key properties of N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine?

N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine has a molecular weight of 1983.04 g/mol, XLogP of 18.32, 31 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-bromo-3-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-methylsulfonylethyl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-pent-2-ynylquinoxalin-6-amine is sourced from PubChem (CID 157150605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).