4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid

C27H24N8O3 — CID 66836565

IUPAC4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)cc1
InChIInChI=1S/C27H24N8O3/c36-26(16-1-3-17(4-2-16)27(37)38)32-19-11-22(33-23(12-19)34-24-14-28-7-8-29-24)18-5-6-30-25(9-18)35-15-20-10-21(35)13-31-20/h1-9,11-12,14,20-21,31H,10,13,15H2,(H,37,38)(H2,29,32,33,34,36)/t20-,21-/m0/s1
InChIKeyUCAHKGPTJIIFEO-SFTDATJTSA-N
MW508.54 g/mol
LogP3.18
Rot. Bonds7

About 4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid

4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 66836565) has the molecular formula C27H24N8O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 4-[[2-[2-[(1S,4S)-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
PubChem CID66836565
Molecular FormulaC27H24N8O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)cc1
InChIInChI=1S/C27H24N8O3/c36-26(16-1-3-17(4-2-16)27(37)38)32-19-11-22(33-23(12-19)34-24-14-28-7-8-29-24)18-5-6-30-25(9-18)35-15-20-10-21(35)13-31-20/h1-9,11-12,14,20-21,31H,10,13,15H2,(H,37,38)(H2,29,32,33,34,36)/t20-,21-/m0/s1
InChIKeyUCAHKGPTJIIFEO-SFTDATJTSA-N
XLogP3.18
TPSA145.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[2-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid (CID 66836565) is 4-[[2-[2-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)cc1.
What is the InChIKey of 4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is UCAHKGPTJIIFEO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H24N8O3/c36-26(16-1-3-17(4-2-16)27(37)38)32-19-11-22(33-23(12-19)34-24-14-28-7-8-29-24)18-5-6-30-25(9-18)35-15-20-10-21(35)13-31-20/h1-9,11-12,14,20-21,31H,10,13,15H2,(H,37,38)(H2,29,32,33,34,36)/t20-,21-/m0/s1.
What are the key properties of 4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid?
4-[[2-[2-[(1S,4S)-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 508.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(1S,4S)-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 66836565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).