tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate

C30H35N9O2 — CID 143940128

About tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate

tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (PubChem CID 143940128) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
• PubChem CID: 143940128
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate
• SMILES: Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1
• InChI: InChI=1S/C30H35N9O2/c1-30(2,3)41-26(40)13-8-6-5-7-10-22-15-31-27(32-16-22)23-12-9-11-21(14-23)19-39-29-28(36-37-39)33-18-25(35-29)24-17-34-38(4)20-24/h9,11-12,14-18,20H,5-8,10,13,19H2,1-4H3
• InChIKey: OZCQGDNCBXDIGH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 126.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.96
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 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The IUPAC name of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate (CID 143940128) is tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate.

What is the SMILES notation for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The canonical SMILES for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(CCCCCCC(=O)OC(C)(C)C)cn5)c4)c3n2)cn1.

What is the InChIKey of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

The InChIKey is OZCQGDNCBXDIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-30(2,3)41-26(40)13-8-6-5-7-10-22-15-31-27(32-16-22)23-12-9-11-21(14-23)19-39-29-28(36-37-39)33-18-25(35-29)24-17-34-38(4)20-24/h9,11-12,14-18,20H,5-8,10,13,19H2,1-4H3.

What are the key properties of tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate?

tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate has a molecular weight of 553.67 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]heptanoate is sourced from PubChem (CID 143940128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).