tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate

C28H31N9O2 — CID 58289755

About tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate

tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate (PubChem CID 58289755) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate
• PubChem CID: 58289755
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate
• SMILES: Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1
• InChI: InChI=1S/C28H31N9O2/c1-28(2,3)39-24(38)11-6-5-8-20-13-29-25(30-14-20)21-10-7-9-19(12-21)17-37-27-26(34-35-37)31-16-23(33-27)22-15-32-36(4)18-22/h7,9-10,12-16,18H,5-6,8,11,17H2,1-4H3
• InChIKey: QASYVHCWPPFTLG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 126.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate (CID 58289755) is tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate.

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

The canonical SMILES for tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate is Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1.

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

The InChIKey is QASYVHCWPPFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-28(2,3)39-24(38)11-6-5-8-20-13-29-25(30-14-20)21-10-7-9-19(12-21)17-37-27-26(34-35-37)31-16-23(33-27)22-15-32-36(4)18-22/h7,9-10,12-16,18H,5-6,8,11,17H2,1-4H3.

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

tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate has a molecular weight of 525.62 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pentanoate is sourced from PubChem (CID 58289755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).