tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H37N11O2 — CID 162726144

IUPACtert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CC1
InChIInChI=1S/C34H37N11O2/c1-34(2,3)47-33(46)43-15-9-27(10-16-43)44-21-26(20-39-44)28-22-45-31(25(17-35)19-40-45)30(41-28)24-5-6-29(38-18-24)42-13-7-23(8-14-42)32-36-11-4-12-37-32/h4-6,11-12,18-23,27H,7-10,13-16H2,1-3H3
InChIKeyCIQQLQNSJGJEPA-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162726144) has the molecular formula C34H37N11O2 and a molecular weight of 631.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID162726144
Molecular FormulaC34H37N11O2
Molecular Weight631.75 g/mol
Exact Mass631.31
IUPAC Nametert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CC1
InChIInChI=1S/C34H37N11O2/c1-34(2,3)47-33(46)43-15-9-27(10-16-43)44-21-26(20-39-44)28-22-45-31(25(17-35)19-40-45)30(41-28)24-5-6-29(38-18-24)42-13-7-23(8-14-42)32-36-11-4-12-37-32/h4-6,11-12,18-23,27H,7-10,13-16H2,1-3H3
InChIKeyCIQQLQNSJGJEPA-UHFFFAOYSA-N
XLogP5.27
TPSA143.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 162726144) is tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CIQQLQNSJGJEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N11O2/c1-34(2,3)47-33(46)43-15-9-27(10-16-43)44-21-26(20-39-44)28-22-45-31(25(17-35)19-40-45)30(41-28)24-5-6-29(38-18-24)42-13-7-23(8-14-42)32-36-11-4-12-37-32/h4-6,11-12,18-23,27H,7-10,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 631.75 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162726144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).