5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one

C50H66BrN13O2S — CID 176568979

About 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one

5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one (PubChem CID 176568979) has the molecular formula C50H66BrN13O2S and a molecular weight of 993.14 g/mol. Its IUPAC name is 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one
• PubChem CID: 176568979
• Molecular Formula: C50H66BrN13O2S
• Molecular Weight: 993.14 g/mol
• Exact Mass: 991.44
• IUPAC Name: 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one
• SMILES: CCCC(C)N1Cc2cc(N3CCN(CCN4CCN(C5CCN(c6cc(OC)c(Nc7ncc(Br)c(Nc8ccc9nccnc9c8NSC)n7)cc6CC)CC5)CC4)CC3)ccc2C1=O
• InChI: InChI=1S/C50H66BrN13O2S/c1-6-8-34(3)64-33-36-29-38(9-10-39(36)49(64)65)62-27-23-60(24-28-62)20-19-59-21-25-61(26-22-59)37-13-17-63(18-14-37)44-31-45(66-4)43(30-35(44)7-2)56-50-54-32-40(51)48(57-50)55-42-12-11-41-46(47(42)58-67-5)53-16-15-52-41/h9-12,15-16,29-32,34,37,58H,6-8,13-14,17-28,33H2,1-5H3,(H2,54,55,56,57)
• InChIKey: LJZDHOOMAOVNKK-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.14
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one?

The IUPAC name of 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one (CID 176568979) is 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one?

The canonical SMILES for 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one is CCCC(C)N1Cc2cc(N3CCN(CCN4CCN(C5CCN(c6cc(OC)c(Nc7ncc(Br)c(Nc8ccc9nccnc9c8NSC)n7)cc6CC)CC5)CC4)CC3)ccc2C1=O.

What is the InChIKey of 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one?

The InChIKey is LJZDHOOMAOVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66BrN13O2S/c1-6-8-34(3)64-33-36-29-38(9-10-39(36)49(64)65)62-27-23-60(24-28-62)20-19-59-21-25-61(26-22-59)37-13-17-63(18-14-37)44-31-45(66-4)43(30-35(44)7-2)56-50-54-32-40(51)48(57-50)55-42-12-11-41-46(47(42)58-67-5)53-16-15-52-41/h9-12,15-16,29-32,34,37,58H,6-8,13-14,17-28,33H2,1-5H3,(H2,54,55,56,57).

What are the key properties of 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one?

5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one has a molecular weight of 993.14 g/mol, XLogP of 8.48, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 176568979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).