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

C35H33N11O2 — CID 58289785

IUPACtert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(Cn5nnc6ncc(-c7cccc(C#N)c7)nc65)c4)nc3)cn2)CC1
InChIInChI=1S/C35H33N11O2/c1-35(2,3)48-34(47)44-12-10-29(11-13-44)45-22-28(19-40-45)27-17-37-31(38-18-27)26-9-5-7-24(15-26)21-46-33-32(42-43-46)39-20-30(41-33)25-8-4-6-23(14-25)16-36/h4-9,14-15,17-20,22,29H,10-13,21H2,1-3H3
InChIKeyHFGFXRISUXYHDD-UHFFFAOYSA-N
MW639.72 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)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-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58289785) has the molecular formula C35H33N11O2 and a molecular weight of 639.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58289785
Molecular FormulaC35H33N11O2
Molecular Weight639.72 g/mol
Exact Mass639.28
IUPAC Nametert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(Cn5nnc6ncc(-c7cccc(C#N)c7)nc65)c4)nc3)cn2)CC1
InChIInChI=1S/C35H33N11O2/c1-35(2,3)48-34(47)44-12-10-29(11-13-44)45-22-28(19-40-45)27-17-37-31(38-18-27)26-9-5-7-24(15-26)21-46-33-32(42-43-46)39-20-30(41-33)25-8-4-6-23(14-25)16-36/h4-9,14-15,17-20,22,29H,10-13,21H2,1-3H3
InChIKeyHFGFXRISUXYHDD-UHFFFAOYSA-N
XLogP5.70
TPSA153.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)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-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 58289785) is tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(Cn5nnc6ncc(-c7cccc(C#N)c7)nc65)c4)nc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HFGFXRISUXYHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N11O2/c1-35(2,3)48-34(47)44-12-10-29(11-13-44)45-22-28(19-40-45)27-17-37-31(38-18-27)26-9-5-7-24(15-26)21-46-33-32(42-43-46)39-20-30(41-33)25-8-4-6-23(14-25)16-36/h4-9,14-15,17-20,22,29H,10-13,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)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-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 639.72 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58289785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).