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

C31H32N8O5 — CID 66836843

IUPAC4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C31H32N8O5/c1-31(2,3)44-30(43)39-14-12-38(13-15-39)27-16-22(8-9-34-27)24-17-23(18-25(36-24)37-26-19-32-10-11-33-26)35-28(40)20-4-6-21(7-5-20)29(41)42/h4-11,16-19H,12-15H2,1-3H3,(H,41,42)(H2,33,35,36,37,40)
InChIKeyLWBUVJNXNFRNID-UHFFFAOYSA-N
MW596.65 g/mol
LogP4.68
Rot. Bonds7

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

4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 66836843) has the molecular formula C31H32N8O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID66836843
Molecular FormulaC31H32N8O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC Name4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C31H32N8O5/c1-31(2,3)44-30(43)39-14-12-38(13-15-39)27-16-22(8-9-34-27)24-17-23(18-25(36-24)37-26-19-32-10-11-33-26)35-28(40)20-4-6-21(7-5-20)29(41)42/h4-11,16-19H,12-15H2,1-3H3,(H,41,42)(H2,33,35,36,37,40)
InChIKeyLWBUVJNXNFRNID-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (CID 66836843) is 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(C(=O)O)cc4)cc(Nc4cnccn4)n3)ccn2)CC1.
What is the InChIKey of 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is LWBUVJNXNFRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O5/c1-31(2,3)44-30(43)39-14-12-38(13-15-39)27-16-22(8-9-34-27)24-17-23(18-25(36-24)37-26-19-32-10-11-33-26)35-28(40)20-4-6-21(7-5-20)29(41)42/h4-11,16-19H,12-15H2,1-3H3,(H,41,42)(H2,33,35,36,37,40).
What are the key properties of 4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic 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-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66836843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).