4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid

C32H34N8O5 — CID 67128197

IUPAC4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)Cc4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C32H34N8O5/c1-32(2,3)45-31(44)40-14-12-39(13-15-40)28-17-23(8-9-35-28)25-18-24(19-26(37-25)38-27-20-33-10-11-34-27)36-29(41)16-21-4-6-22(7-5-21)30(42)43/h4-11,17-20H,12-16H2,1-3H3,(H,42,43)(H2,34,36,37,38,41)
InChIKeyOBUVGPZBVWQRCP-UHFFFAOYSA-N
MW610.68 g/mol
LogP4.61
Rot. Bonds8

About 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid

4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 67128197) has the molecular formula C32H34N8O5 and a molecular weight of 610.68 g/mol. Its IUPAC name is 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid
PubChem CID67128197
Molecular FormulaC32H34N8O5
Molecular Weight610.68 g/mol
Exact Mass610.27
IUPAC Name4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)Cc4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C32H34N8O5/c1-32(2,3)45-31(44)40-14-12-39(13-15-40)28-17-23(8-9-35-28)25-18-24(19-26(37-25)38-27-20-33-10-11-34-27)36-29(41)16-21-4-6-22(7-5-21)30(42)43/h4-11,17-20H,12-16H2,1-3H3,(H,42,43)(H2,34,36,37,38,41)
InChIKeyOBUVGPZBVWQRCP-UHFFFAOYSA-N
XLogP4.61
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.68
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid (CID 67128197) is 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)Cc4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1.
What is the InChIKey of 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is OBUVGPZBVWQRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O5/c1-32(2,3)45-31(44)40-14-12-39(13-15-40)28-17-23(8-9-35-28)25-18-24(19-26(37-25)38-27-20-33-10-11-34-27)36-29(41)16-21-4-6-22(7-5-21)30(42)43/h4-11,17-20H,12-16H2,1-3H3,(H,42,43)(H2,34,36,37,38,41).
What are the key properties of 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 610.68 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 67128197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).