3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione

C41H41N15O4 — CID 166142082

About 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 166142082) has the molecular formula C41H41N15O4 and a molecular weight of 807.88 g/mol. Its IUPAC name is 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• PubChem CID: 166142082
• Molecular Formula: C41H41N15O4
• Molecular Weight: 807.88 g/mol
• Exact Mass: 807.35
• IUPAC Name: 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCN(c7ccc8cnn(C9CCC(=O)NC9=O)c(=O)c8c7)CC6)cc5)cn4)CCO3)n2)cn1
• InChI: InChI=1S/C41H41N15O4/c1-51-23-30(20-45-51)34-21-42-38-37(47-34)49-50-55(38)25-32-24-54(14-15-60-32)41-43-17-29(18-44-41)27-4-2-26(3-5-27)22-52-10-12-53(13-11-52)31-7-6-28-19-46-56(40(59)33(28)16-31)35-8-9-36(57)48-39(35)58/h2-7,16-21,23,32,35H,8-15,22,24-25H2,1H3,(H,48,57,58)/t32-,35?/m0/s1
• InChIKey: NJWPXDDYWCUWCT-GYXLRUHFSA-N
• XLogP: 1.99
• TPSA: 200.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.88
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 166142082) is 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione is Cn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCN(c7ccc8cnn(C9CCC(=O)NC9=O)c(=O)c8c7)CC6)cc5)cn4)CCO3)n2)cn1.

What is the InChIKey of 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The InChIKey is NJWPXDDYWCUWCT-GYXLRUHFSA-N. The full InChI is InChI=1S/C41H41N15O4/c1-51-23-30(20-45-51)34-21-42-38-37(47-34)49-50-55(38)25-32-24-54(14-15-60-32)41-43-17-29(18-44-41)27-4-2-26(3-5-27)22-52-10-12-53(13-11-52)31-7-6-28-19-46-56(40(59)33(28)16-31)35-8-9-36(57)48-39(35)58/h2-7,16-21,23,32,35H,8-15,22,24-25H2,1H3,(H,48,57,58)/t32-,35?/m0/s1.

What are the key properties of 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 807.88 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166142082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).