3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C33H42N10O2 — CID 171820770

About 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 171820770) has the molecular formula C33H42N10O2 and a molecular weight of 610.77 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 171820770
• Molecular Formula: C33H42N10O2
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.35
• IUPAC Name: 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CCc1cnc(Nc2cnn(C3CCN(CCN4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)c2)c2nccn12
• InChI: InChI=1S/C33H42N10O2/c1-2-26-22-35-31(32-34-11-14-42(26)32)37-25-21-36-43(23-25)28-9-12-39(13-10-28)15-16-40-17-19-41(20-18-40)27-5-3-24(4-6-27)29-7-8-30(44)38-33(29)45/h3-6,11,14,21-23,28-29H,2,7-10,12-13,15-20H2,1H3,(H,35,37)(H,38,44,45)
• InChIKey: MGBPNKXERWQMII-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 171820770) is 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CCc1cnc(Nc2cnn(C3CCN(CCN4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)CC3)c2)c2nccn12.

What is the InChIKey of 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is MGBPNKXERWQMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N10O2/c1-2-26-22-35-31(32-34-11-14-42(26)32)37-25-21-36-43(23-25)28-9-12-39(13-10-28)15-16-40-17-19-41(20-18-40)27-5-3-24(4-6-27)29-7-8-30(44)38-33(29)45/h3-6,11,14,21-23,28-29H,2,7-10,12-13,15-20H2,1H3,(H,35,37)(H,38,44,45).

What are the key properties of 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 610.77 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[4-[(5-ethylimidazo[1,2-a]pyrazin-8-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171820770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).