tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate

C25H29N7O5S — CID 10165746

IUPACtert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIInChI=1S/C25H29N7O5S/c1-25(2,3)37-24(34)31-11-13-32(14-12-31)38(35,36)19-8-6-17(7-9-19)20-16-28-22(26)21(30-20)23(33)29-18-5-4-10-27-15-18/h4-10,15-16H,11-14H2,1-3H3,(H2,26,28)(H,29,33)
InChIKeyFVQXIVJZYJXOLE-UHFFFAOYSA-N
MW539.62 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 10165746) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID10165746
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Nametert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1
InChIInChI=1S/C25H29N7O5S/c1-25(2,3)37-24(34)31-11-13-32(14-12-31)38(35,36)19-8-6-17(7-9-19)20-16-28-22(26)21(30-20)23(33)29-18-5-4-10-27-15-18/h4-10,15-16H,11-14H2,1-3H3,(H2,26,28)(H,29,33)
InChIKeyFVQXIVJZYJXOLE-UHFFFAOYSA-N
XLogP2.61
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate (CID 10165746) is tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is FVQXIVJZYJXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-25(2,3)37-24(34)31-11-13-32(14-12-31)38(35,36)19-8-6-17(7-9-19)20-16-28-22(26)21(30-20)23(33)29-18-5-4-10-27-15-18/h4-10,15-16H,11-14H2,1-3H3,(H2,26,28)(H,29,33).
What are the key properties of tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 539.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10165746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).