N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C32H40F2N10O2S — CID 169278306

About N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278306) has the molecular formula C32H40F2N10O2S and a molecular weight of 666.80 g/mol. Its IUPAC name is N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278306
• Molecular Formula: C32H40F2N10O2S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.30
• IUPAC Name: N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: CCc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(F)c2F)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O
• InChI: InChI=1S/C32H40F2N10O2S/c1-5-21-20-37-32(40-31(21)38-25-7-6-24-29(36-13-12-35-24)30(25)42(3)47(4,45)46)39-23-8-9-26(28(34)27(23)33)44-14-10-22(11-15-44)43-18-16-41(2)17-19-43/h6-9,12-13,20,22H,5,10-11,14-19H2,1-4H3,(H2,37,38,39,40)
• InChIKey: DWSBMWUVDUPZMY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 122.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278306) is N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is CCc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(F)c2F)nc1Nc1ccc2nccnc2c1N(C)S(C)(=O)=O.

What is the InChIKey of N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is DWSBMWUVDUPZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N10O2S/c1-5-21-20-37-32(40-31(21)38-25-7-6-24-29(36-13-12-35-24)30(25)42(3)47(4,45)46)39-23-8-9-26(28(34)27(23)33)44-14-10-22(11-15-44)43-18-16-41(2)17-19-43/h6-9,12-13,20,22H,5,10-11,14-19H2,1-4H3,(H2,37,38,39,40).

What are the key properties of N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 666.80 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[2,3-difluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-ethylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).