N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C29H37BrN10O2S — CID 165394725

About N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 165394725) has the molecular formula C29H37BrN10O2S and a molecular weight of 669.65 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 165394725
• Molecular Formula: C29H37BrN10O2S
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.20
• IUPAC Name: N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(N(C)C)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H37BrN10O2S/c1-18-15-23(25(39(4)5)16-24(18)40-13-9-19(10-14-40)38(2)3)35-29-33-17-20(30)28(36-29)34-22-8-7-21-26(32-12-11-31-21)27(22)37-43(6,41)42/h7-8,11-12,15-17,19,37H,9-10,13-14H2,1-6H3,(H2,33,34,35,36)
• InChIKey: XTDURCCSVRMBBP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 131.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 165394725) is N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(N(C)C)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is XTDURCCSVRMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN10O2S/c1-18-15-23(25(39(4)5)16-24(18)40-13-9-19(10-14-40)38(2)3)35-29-33-17-20(30)28(36-29)34-22-8-7-21-26(32-12-11-31-21)27(22)37-43(6,41)42/h7-8,11-12,15-17,19,37H,9-10,13-14H2,1-6H3,(H2,33,34,35,36).

What are the key properties of N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 669.65 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[2-(dimethylamino)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 165394725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).