3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol

C81H101N17O10S — CID 165096159

About 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol

3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol (PubChem CID 165096159) has the molecular formula C81H101N17O10S and a molecular weight of 1504.87 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol
• PubChem CID: 165096159
• Molecular Formula: C81H101N17O10S
• Molecular Weight: 1504.87 g/mol
• Exact Mass: 1503.76
• IUPAC Name: 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol
• SMILES: C.C.COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1.COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C28H34N6O3.C26H30N6O2.C25H29N5O5S.2CH4/c1-32-20-21(18-30-32)28-19-29-26-7-6-22(16-27(26)31-28)34(11-5-10-33-8-3-4-9-33)23-14-24(36-2)17-25(15-23)37-13-12-35;1-33-22-12-21(13-23(15-22)34-2)32(11-5-10-31-8-3-4-9-31)20-6-7-24-25(14-20)30-26(18-27-24)19-16-28-29-17-19;1-34-21-11-20(12-22(14-21)35-2)30(7-4-9-31)19-5-6-23-24(13-19)28-25(16-26-23)18-15-27-29(17-18)8-10-36(3,32)33;;/h6-7,14-20,35H,3-5,8-13H2,1-2H3;6-7,12-18H,3-5,8-11H2,1-2H3,(H,28,29);5-6,11-17,31H,4,7-10H2,1-3H3;2*1H4
• InChIKey: XNTLYJLIOXCBFH-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 287.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.87
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol?

The IUPAC name of 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol (CID 165096159) is 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol.

What is the SMILES notation for 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol?

The canonical SMILES for 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol is C.C.COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1.COc1cc(OCCO)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol?

The InChIKey is XNTLYJLIOXCBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.C26H30N6O2.C25H29N5O5S.2CH4/c1-32-20-21(18-30-32)28-19-29-26-7-6-22(16-27(26)31-28)34(11-5-10-33-8-3-4-9-33)23-14-24(36-2)17-25(15-23)37-13-12-35;1-33-22-12-21(13-23(15-22)34-2)32(11-5-10-31-8-3-4-9-31)20-6-7-24-25(14-20)30-26(18-27-24)19-16-28-29-17-19;1-34-21-11-20(12-22(14-21)35-2)30(7-4-9-31)19-5-6-23-24(13-19)28-25(16-26-23)18-15-27-29(17-18)8-10-36(3,32)33;;/h6-7,14-20,35H,3-5,8-13H2,1-2H3;6-7,12-18H,3-5,8-11H2,1-2H3,(H,28,29);5-6,11-17,31H,4,7-10H2,1-3H3;2*1H4.

What are the key properties of 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol?

3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol has a molecular weight of 1504.87 g/mol, XLogP of 13.04, 31 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propan-1-ol;N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)quinoxalin-6-amine;methane;2-[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenoxy]ethanol is sourced from PubChem (CID 165096159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).