4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid

C32H32N8O5 — CID 67128013

IUPAC4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cnccn3)n2)ccn1
InChIInChI=1S/C32H32N8O5/c1-32(2,3)45-31(44)40-18-23-15-24(40)17-39(23)28-12-21(8-9-35-28)25-13-22(14-26(37-25)38-27-16-33-10-11-34-27)36-29(41)19-4-6-20(7-5-19)30(42)43/h4-14,16,23-24H,15,17-18H2,1-3H3,(H,42,43)(H2,34,36,37,38,41)
InChIKeyAHJSZRCFYHMUFQ-UHFFFAOYSA-N
MW608.66 g/mol
LogP4.83
Rot. Bonds7

About 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid

4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 67128013) has the molecular formula C32H32N8O5 and a molecular weight of 608.66 g/mol. Its IUPAC name is 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID67128013
Molecular FormulaC32H32N8O5
Molecular Weight608.66 g/mol
Exact Mass608.25
IUPAC Name4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cnccn3)n2)ccn1
InChIInChI=1S/C32H32N8O5/c1-32(2,3)45-31(44)40-18-23-15-24(40)17-39(23)28-12-21(8-9-35-28)25-13-22(14-26(37-25)38-27-16-33-10-11-34-27)36-29(41)19-4-6-20(7-5-19)30(42)43/h4-14,16,23-24H,15,17-18H2,1-3H3,(H,42,43)(H2,34,36,37,38,41)
InChIKeyAHJSZRCFYHMUFQ-UHFFFAOYSA-N
XLogP4.83
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (CID 67128013) is 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)N1CC2CC1CN2c1cc(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)cc(Nc3cnccn3)n2)ccn1.
What is the InChIKey of 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is AHJSZRCFYHMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O5/c1-32(2,3)45-31(44)40-18-23-15-24(40)17-39(23)28-12-21(8-9-35-28)25-13-22(14-26(37-25)38-27-16-33-10-11-34-27)36-29(41)19-4-6-20(7-5-19)30(42)43/h4-14,16,23-24H,15,17-18H2,1-3H3,(H,42,43)(H2,34,36,37,38,41).
What are the key properties of 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 608.66 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67128013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).