tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate

C23H26N8O4 — CID 67128072

IUPACtert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(-c3cc([N+](=O)[O-])cc(Nc4cnccn4)n3)c2)CC1
InChIInChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)30-8-6-29(7-9-30)18-10-16(13-25-14-18)19-11-17(31(33)34)12-20(27-19)28-21-15-24-4-5-26-21/h4-5,10-15H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyBBXREGIEFRCGKH-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128072) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID67128072
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nametert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(-c3cc([N+](=O)[O-])cc(Nc4cnccn4)n3)c2)CC1
InChIInChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)30-8-6-29(7-9-30)18-10-16(13-25-14-18)19-11-17(31(33)34)12-20(27-19)28-21-15-24-4-5-26-21/h4-5,10-15H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyBBXREGIEFRCGKH-UHFFFAOYSA-N
XLogP3.64
TPSA139.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate (CID 67128072) is tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cncc(-c3cc([N+](=O)[O-])cc(Nc4cnccn4)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BBXREGIEFRCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-23(2,3)35-22(32)30-8-6-29(7-9-30)18-10-16(13-25-14-18)19-11-17(31(33)34)12-20(27-19)28-21-15-24-4-5-26-21/h4-5,10-15H,6-9H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-nitro-6-(pyrazin-2-ylamino)-2-pyridinyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).