N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C32H39F3N10O3S — CID 166871664

About N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 166871664) has the molecular formula C32H39F3N10O3S and a molecular weight of 700.79 g/mol. Its IUPAC name is N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 166871664
• Molecular Formula: C32H39F3N10O3S
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.29
• IUPAC Name: N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C32H39F3N10O3S/c1-42-15-17-45(18-16-42)21-9-13-44(14-10-21)22-5-6-24(27(19-22)48-3)40-31-38-20-23(32(33,34)35)30(41-31)39-26-8-7-25-28(37-12-11-36-25)29(26)43(2)49(4,46)47/h5-8,11-12,19-21H,9-10,13-18H2,1-4H3,(H2,38,39,40,41)
• InChIKey: XPNSGVXAFJTXCX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 166871664) is N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is XPNSGVXAFJTXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N10O3S/c1-42-15-17-45(18-16-42)21-9-13-44(14-10-21)22-5-6-24(27(19-22)48-3)40-31-38-20-23(32(33,34)35)30(41-31)39-26-8-7-25-28(37-12-11-36-25)29(26)43(2)49(4,46)47/h5-8,11-12,19-21H,9-10,13-18H2,1-4H3,(H2,38,39,40,41).

What are the key properties of N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 700.79 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166871664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).