N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide

C33H42BrN9O3S — CID 164871090

About N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide

N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide (PubChem CID 164871090) has the molecular formula C33H42BrN9O3S and a molecular weight of 724.73 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide
• PubChem CID: 164871090
• Molecular Formula: C33H42BrN9O3S
• Molecular Weight: 724.73 g/mol
• Exact Mass: 723.23
• IUPAC Name: N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H42BrN9O3S/c1-5-22-18-27(30(46-3)19-29(22)43-12-10-23(11-13-43)42-16-14-41(2)15-17-42)38-33-36-20-25(34)32(39-33)37-28-21-35-26-9-7-6-8-24(26)31(28)40-47(4,44)45/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,35,40)(H2,36,37,38,39)
• InChIKey: DLNYKLLPIXYGNY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide?

The IUPAC name of N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide (CID 164871090) is N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide?

The canonical SMILES for N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide?

The InChIKey is DLNYKLLPIXYGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN9O3S/c1-5-22-18-27(30(46-3)19-29(22)43-12-10-23(11-13-43)42-16-14-41(2)15-17-42)38-33-36-20-25(34)32(39-33)37-28-21-35-26-9-7-6-8-24(26)31(28)40-47(4,44)45/h6-9,18-21,23H,5,10-17H2,1-4H3,(H,35,40)(H2,36,37,38,39).

What are the key properties of N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide?

N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide has a molecular weight of 724.73 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinolin-4-yl]methanesulfonamide is sourced from PubChem (CID 164871090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).