3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H38BrN11O3 — CID 169092585

About 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169092585) has the molecular formula C42H38BrN11O3 and a molecular weight of 824.74 g/mol. Its IUPAC name is 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169092585
• Molecular Formula: C42H38BrN11O3
• Molecular Weight: 824.74 g/mol
• Exact Mass: 823.23
• IUPAC Name: 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(Nc4ccnc(Nc5ccc6c(c5)CC(N5CCC(n7cc(-c8cnc9cccc(Br)c9n8)cn7)CC5)C6)n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H38BrN11O3/c43-33-2-1-3-34-39(33)49-35(21-45-34)27-20-46-54(23-27)30-11-14-52(15-12-30)31-18-24-4-5-29(16-25(24)19-31)48-42-44-13-10-37(50-42)47-28-6-7-32-26(17-28)22-53(41(32)57)36-8-9-38(55)51-40(36)56/h1-7,10,13,16-17,20-21,23,30-31,36H,8-9,11-12,14-15,18-19,22H2,(H,51,55,56)(H2,44,47,48,50)
• InChIKey: YHQGTKVQFXPHLD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 163.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169092585) is 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Nc4ccnc(Nc5ccc6c(c5)CC(N5CCC(n7cc(-c8cnc9cccc(Br)c9n8)cn7)CC5)C6)n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YHQGTKVQFXPHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38BrN11O3/c43-33-2-1-3-34-39(33)49-35(21-45-34)27-20-46-54(23-27)30-11-14-52(15-12-30)31-18-24-4-5-29(16-25(24)19-31)48-42-44-13-10-37(50-42)47-28-6-7-32-26(17-28)22-53(41(32)57)36-8-9-38(55)51-40(36)56/h1-7,10,13,16-17,20-21,23,30-31,36H,8-9,11-12,14-15,18-19,22H2,(H,51,55,56)(H2,44,47,48,50).

What are the key properties of 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 824.74 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[[2-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-2,3-dihydro-1H-inden-5-yl]amino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169092585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).