1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

C30H34N12O2 — CID 118364765

About 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 118364765) has the molecular formula C30H34N12O2 and a molecular weight of 594.68 g/mol. Its IUPAC name is 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 118364765
• Molecular Formula: C30H34N12O2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.29
• IUPAC Name: 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
• InChI: InChI=1S/C30H34N12O2/c1-21(43)40-9-7-39(8-10-40)17-22-3-5-23(6-4-22)24-13-32-30(33-14-24)41-11-12-44-26(19-41)20-42-29-28(36-37-42)31-16-27(35-29)25-15-34-38(2)18-25/h3-6,13-16,18,26H,7-12,17,19-20H2,1-2H3
• InChIKey: XCWNFFPCOVGMBF-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 136.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 118364765) is 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is XCWNFFPCOVGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N12O2/c1-21(43)40-9-7-39(8-10-40)17-22-3-5-23(6-4-22)24-13-32-30(33-14-24)41-11-12-44-26(19-41)20-42-29-28(36-37-42)31-16-27(35-29)25-15-34-38(2)18-25/h3-6,13-16,18,26H,7-12,17,19-20H2,1-2H3.

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

1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 594.68 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).