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

C32H34N12O2 — CID 46178757

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

tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 46178757) has the molecular formula C32H34N12O2 and a molecular weight of 618.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 46178757
• Molecular Formula: C32H34N12O2
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.29
• IUPAC Name: tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(-c6cnn(C7CCN(C(=O)OC(C)(C)C)CC7)c6)cn5)c4)c3n2)cn1
• InChI: InChI=1S/C32H34N12O2/c1-32(2,3)46-31(45)42-10-8-26(9-11-42)43-20-24(15-37-43)23-13-33-28(34-14-23)22-7-5-6-21(12-22)18-44-30-29(39-40-44)35-17-27(38-30)25-16-36-41(4)19-25/h5-7,12-17,19-20,26H,8-11,18H2,1-4H3
• InChIKey: SGNDHPDOZLGXEK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 147.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 46178757) is tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cn1cc(-c2cnc3nnn(Cc4cccc(-c5ncc(-c6cnn(C7CCN(C(=O)OC(C)(C)C)CC7)c6)cn5)c4)c3n2)cn1.

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

The InChIKey is SGNDHPDOZLGXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N12O2/c1-32(2,3)46-31(45)42-10-8-26(9-11-42)43-20-24(15-37-43)23-13-33-28(34-14-23)22-7-5-6-21(12-22)18-44-30-29(39-40-44)35-17-27(38-30)25-16-36-41(4)19-25/h5-7,12-17,19-20,26H,8-11,18H2,1-4H3.

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

tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 618.71 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46178757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).