N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide

C35H45FN10O3S — CID 169278195

About N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide

N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide (PubChem CID 169278195) has the molecular formula C35H45FN10O3S and a molecular weight of 704.88 g/mol. Its IUPAC name is N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
• PubChem CID: 169278195
• Molecular Formula: C35H45FN10O3S
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.34
• IUPAC Name: N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide
• SMILES: CCc1cc(Nc2ncc(F)c(Nc3ccc4nccnc4c3N(C)S(=O)(=O)C3CC3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H45FN10O3S/c1-5-23-20-29(31(49-4)21-30(23)46-14-10-24(11-15-46)45-18-16-43(2)17-19-45)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)44(3)50(47,48)25-6-7-25/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42)
• InChIKey: ULAJPBBIHCSLPU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 131.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide (CID 169278195) is N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide.

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

The canonical SMILES for N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide is CCc1cc(Nc2ncc(F)c(Nc3ccc4nccnc4c3N(C)S(=O)(=O)C3CC3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is ULAJPBBIHCSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN10O3S/c1-5-23-20-29(31(49-4)21-30(23)46-14-10-24(11-15-46)45-18-16-43(2)17-19-45)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)44(3)50(47,48)25-6-7-25/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42).

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

N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide has a molecular weight of 704.88 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 169278195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).