tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C33H36N8O5 — CID 67128176

IUPACtert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1
InChIInChI=1S/C33H36N8O5/c1-33(2,3)46-32(44)41-15-13-40(14-16-41)29-18-24(9-10-36-29)26-19-25(20-27(38-26)39-28-21-34-11-12-35-28)37-30(42)17-22-5-7-23(8-6-22)31(43)45-4/h5-12,18-21H,13-17H2,1-4H3,(H2,35,37,38,39,42)
InChIKeyUFPCZJGLTSHMAW-UHFFFAOYSA-N
MW624.70 g/mol
LogP4.70
Rot. Bonds8

About tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128176) has the molecular formula C33H36N8O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128176
Molecular FormulaC33H36N8O5
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Nametert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1
InChIInChI=1S/C33H36N8O5/c1-33(2,3)46-32(44)41-15-13-40(14-16-41)29-18-24(9-10-36-29)26-19-25(20-27(38-26)39-28-21-34-11-12-35-28)37-30(42)17-22-5-7-23(8-6-22)31(43)45-4/h5-12,18-21H,13-17H2,1-4H3,(H2,35,37,38,39,42)
InChIKeyUFPCZJGLTSHMAW-UHFFFAOYSA-N
XLogP4.70
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 54.70
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-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128176) is tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is UFPCZJGLTSHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O5/c1-33(2,3)46-32(44)41-15-13-40(14-16-41)29-18-24(9-10-36-29)26-19-25(20-27(38-26)39-28-21-34-11-12-35-28)37-30(42)17-22-5-7-23(8-6-22)31(43)45-4/h5-12,18-21H,13-17H2,1-4H3,(H2,35,37,38,39,42).
What are the key properties of tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 624.70 g/mol, XLogP of 4.70, 8 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-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).