N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C29H35BrN8O3S — CID 169277983

About N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 169277983) has the molecular formula C29H35BrN8O3S and a molecular weight of 655.62 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 169277983
• Molecular Formula: C29H35BrN8O3S
• Molecular Weight: 655.62 g/mol
• Exact Mass: 654.17
• IUPAC Name: N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1C1CCC(N(C)C)C1
• InChI: InChI=1S/C29H35BrN8O3S/c1-6-17-14-24(25(41-4)15-20(17)18-7-8-19(13-18)38(2)3)35-29-33-16-21(30)28(36-29)34-23-10-9-22-26(32-12-11-31-22)27(23)37-42(5,39)40/h9-12,14-16,18-19,37H,6-8,13H2,1-5H3,(H2,33,34,35,36)
• InChIKey: UYEVVKNMVQEPPQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 169277983) is N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1C1CCC(N(C)C)C1.

What is the InChIKey of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is UYEVVKNMVQEPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN8O3S/c1-6-17-14-24(25(41-4)15-20(17)18-7-8-19(13-18)38(2)3)35-29-33-16-21(30)28(36-29)34-23-10-9-22-26(32-12-11-31-22)27(23)37-42(5,39)40/h9-12,14-16,18-19,37H,6-8,13H2,1-5H3,(H2,33,34,35,36).

What are the key properties of N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 655.62 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[3-(dimethylamino)cyclopentyl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 169277983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).