3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H36BrN11O3 — CID 169092566

About 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169092566) has the molecular formula C40H36BrN11O3 and a molecular weight of 798.71 g/mol. Its IUPAC name is 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169092566
• Molecular Formula: C40H36BrN11O3
• Molecular Weight: 798.71 g/mol
• Exact Mass: 797.22
• IUPAC Name: 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(Nc4ccnc(Nc5cccc(CN6CCC(n7cc(-c8cnc9cccc(Br)c9n8)cn7)CC6)c5)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H36BrN11O3/c41-30-7-3-9-32-37(30)47-33(20-43-32)25-19-44-52(22-25)27-13-16-50(17-14-27)21-24-4-1-5-26(18-24)45-40-42-15-12-35(48-40)46-31-8-2-6-28-29(31)23-51(39(28)55)34-10-11-36(53)49-38(34)54/h1-9,12,15,18-20,22,27,34H,10-11,13-14,16-17,21,23H2,(H,49,53,54)(H2,42,45,46,48)
• InChIKey: OAHVRKAAAIHCMR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 163.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.71
LogP ≤ 5	6.13
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-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169092566) is 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(Nc4ccnc(Nc5cccc(CN6CCC(n7cc(-c8cnc9cccc(Br)c9n8)cn7)CC6)c5)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OAHVRKAAAIHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BrN11O3/c41-30-7-3-9-32-37(30)47-33(20-43-32)25-19-44-52(22-25)27-13-16-50(17-14-27)21-24-4-1-5-26(18-24)45-40-42-15-12-35(48-40)46-31-8-2-6-28-29(31)23-51(39(28)55)34-10-11-36(53)49-38(34)54/h1-9,12,15,18-20,22,27,34H,10-11,13-14,16-17,21,23H2,(H,49,53,54)(H2,42,45,46,48).

What are the key properties of 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.71 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-[3-[[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169092566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).