tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C35H40N8O5 — CID 67127905

IUPACtert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C35H40N8O5/c1-34(2,3)47-32(45)25-9-7-8-24(18-25)31(44)39-26-20-27(40-28(21-26)41-29-22-36-12-13-37-29)23-10-11-38-30(19-23)42-14-16-43(17-15-42)33(46)48-35(4,5)6/h7-13,18-22H,14-17H2,1-6H3,(H2,37,39,40,41,44)
InChIKeyDTKYDLRZYFFXEA-UHFFFAOYSA-N
MW652.76 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67127905) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67127905
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Nametert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C35H40N8O5/c1-34(2,3)47-32(45)25-9-7-8-24(18-25)31(44)39-26-20-27(40-28(21-26)41-29-22-36-12-13-37-29)23-10-11-38-30(19-23)42-14-16-43(17-15-42)33(46)48-35(4,5)6/h7-13,18-22H,14-17H2,1-6H3,(H2,37,39,40,41,44)
InChIKeyDTKYDLRZYFFXEA-UHFFFAOYSA-N
XLogP5.94
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67127905) is tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DTKYDLRZYFFXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-34(2,3)47-32(45)25-9-7-8-24(18-25)31(44)39-26-20-27(40-28(21-26)41-29-22-36-12-13-37-29)23-10-11-38-30(19-23)42-14-16-43(17-15-42)33(46)48-35(4,5)6/h7-13,18-22H,14-17H2,1-6H3,(H2,37,39,40,41,44).
What are the key properties of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).