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

C29H28N8O5 — CID 66836439

IUPAC4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C29H28N8O5/c1-42-28(39)20-4-2-19(3-5-20)14-27(38)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-10-12-37(13-11-36)29(40)41/h2-9,15-18H,10-14H2,1H3,(H,40,41)(H2,31,33,34,35,38)
InChIKeyAVOCVPHLJUPMKY-UHFFFAOYSA-N
MW568.59 g/mol
LogP3.44
Rot. Bonds8

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

4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836439) has the molecular formula C29H28N8O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836439
Molecular FormulaC29H28N8O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C29H28N8O5/c1-42-28(39)20-4-2-19(3-5-20)14-27(38)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-10-12-37(13-11-36)29(40)41/h2-9,15-18H,10-14H2,1H3,(H,40,41)(H2,31,33,34,35,38)
InChIKeyAVOCVPHLJUPMKY-UHFFFAOYSA-N
XLogP3.44
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836439) is 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1ccc(CC(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1.
What is the InChIKey of 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is AVOCVPHLJUPMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O5/c1-42-28(39)20-4-2-19(3-5-20)14-27(38)33-22-16-23(34-24(17-22)35-25-18-30-8-9-31-25)21-6-7-32-26(15-21)36-10-12-37(13-11-36)29(40)41/h2-9,15-18H,10-14H2,1H3,(H,40,41)(H2,31,33,34,35,38).
What are the key properties of 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 568.59 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).