N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C30H39N9O3S — CID 169278334

About N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278334) has the molecular formula C30H39N9O3S and a molecular weight of 605.77 g/mol. Its IUPAC name is N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278334
• Molecular Formula: C30H39N9O3S
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.29
• IUPAC Name: N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C30H39N9O3S/c1-8-20-15-24(26(42-6)16-25(20)39-14-11-21(18-39)37(3)4)35-30-33-17-19(2)29(36-30)34-23-10-9-22-27(32-13-12-31-22)28(23)38(5)43(7,40)41/h9-10,12-13,15-17,21H,8,11,14,18H2,1-7H3,(H2,33,34,35,36)
• InChIKey: AHCUDQYEOZOBDQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278334) is N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)C1.

What is the InChIKey of N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is AHCUDQYEOZOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3S/c1-8-20-15-24(26(42-6)16-25(20)39-14-11-21(18-39)37(3)4)35-30-33-17-19(2)29(36-30)34-23-10-9-22-27(32-13-12-31-22)28(23)38(5)43(7,40)41/h9-10,12-13,15-17,21H,8,11,14,18H2,1-7H3,(H2,33,34,35,36).

What are the key properties of N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 605.77 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).