4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C28H26N8O5 — CID 66836512

IUPAC4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C28H26N8O5/c1-41-27(38)20-4-2-3-19(13-20)26(37)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-9-11-36(12-10-35)28(39)40/h2-8,13-17H,9-12H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyANNUAFULUKPFAL-UHFFFAOYSA-N
MW554.57 g/mol
LogP3.52
Rot. Bonds7

About 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836512) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836512
Molecular FormulaC28H26N8O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C28H26N8O5/c1-41-27(38)20-4-2-3-19(13-20)26(37)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-9-11-36(12-10-35)28(39)40/h2-8,13-17H,9-12H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyANNUAFULUKPFAL-UHFFFAOYSA-N
XLogP3.52
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836512) is 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1.
What is the InChIKey of 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is ANNUAFULUKPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O5/c1-41-27(38)20-4-2-3-19(13-20)26(37)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-9-11-36(12-10-35)28(39)40/h2-8,13-17H,9-12H2,1H3,(H,39,40)(H2,30,32,33,34,37).
What are the key properties of 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).