4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C31H32N8O5 — CID 66836823

IUPAC4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C31H32N8O5/c1-31(2,3)44-29(41)22-6-4-5-21(15-22)28(40)35-23-17-24(36-25(18-23)37-26-19-32-9-10-33-26)20-7-8-34-27(16-20)38-11-13-39(14-12-38)30(42)43/h4-10,15-19H,11-14H2,1-3H3,(H,42,43)(H2,33,35,36,37,40)
InChIKeyMKBBKIKWXPOXLO-UHFFFAOYSA-N
MW596.65 g/mol
LogP4.68
Rot. Bonds7

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

4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836823) has the molecular formula C31H32N8O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836823
Molecular FormulaC31H32N8O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC Name4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C31H32N8O5/c1-31(2,3)44-29(41)22-6-4-5-21(15-22)28(40)35-23-17-24(36-25(18-23)37-26-19-32-9-10-33-26)20-7-8-34-27(16-20)38-11-13-39(14-12-38)30(42)43/h4-10,15-19H,11-14H2,1-3H3,(H,42,43)(H2,33,35,36,37,40)
InChIKeyMKBBKIKWXPOXLO-UHFFFAOYSA-N
XLogP4.68
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]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-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836823) is 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=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-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is MKBBKIKWXPOXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O5/c1-31(2,3)44-29(41)22-6-4-5-21(15-22)28(40)35-23-17-24(36-25(18-23)37-26-19-32-9-10-33-26)20-7-8-34-27(16-20)38-11-13-39(14-12-38)30(42)43/h4-10,15-19H,11-14H2,1-3H3,(H,42,43)(H2,33,35,36,37,40).
What are the key properties of 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 596.65 g/mol, XLogP of 4.68, 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-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).