[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C52H47N15O4 — CID 87838159

IUPAC[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESNc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12.Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIInChI=1S/C27H25N7O2.C25H22N8O2/c28-24-26-30-25(23-10-5-15-36-23)31-34(26)18-22(29-24)20-8-4-9-21(16-20)27(35)33-13-11-32(12-14-33)17-19-6-2-1-3-7-19;26-22-24-29-23(21-5-2-14-35-21)30-33(24)16-20(28-22)17-3-1-4-18(15-17)25(34)32-12-10-31(11-13-32)19-6-8-27-9-7-19/h1-10,15-16,18H,11-14,17H2,(H2,28,29);1-9,14-16H,10-13H2,(H2,26,28)
InChIKeyCSKOCUUFFZRUQK-UHFFFAOYSA-N
MW946.05 g/mol
LogP6.58
Rot. Bonds9

About [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 87838159) has the molecular formula C52H47N15O4 and a molecular weight of 946.05 g/mol. Its IUPAC name is [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID87838159
Molecular FormulaC52H47N15O4
Molecular Weight946.05 g/mol
Exact Mass945.39
IUPAC Name[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESNc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12.Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIInChI=1S/C27H25N7O2.C25H22N8O2/c28-24-26-30-25(23-10-5-15-36-23)31-34(26)18-22(29-24)20-8-4-9-21(16-20)27(35)33-13-11-32(12-14-33)17-19-6-2-1-3-7-19;26-22-24-29-23(21-5-2-14-35-21)30-33(24)16-20(28-22)17-3-1-4-18(15-17)25(34)32-12-10-31(11-13-32)19-6-8-27-9-7-19/h1-10,15-16,18H,11-14,17H2,(H2,28,29);1-9,14-16H,10-13H2,(H2,26,28)
InChIKeyCSKOCUUFFZRUQK-UHFFFAOYSA-N
XLogP6.58
TPSA224.47 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.05
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 87838159) is [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Nc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12.Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12.
What is the InChIKey of [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is CSKOCUUFFZRUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2.C25H22N8O2/c28-24-26-30-25(23-10-5-15-36-23)31-34(26)18-22(29-24)20-8-4-9-21(16-20)27(35)33-13-11-32(12-14-33)17-19-6-2-1-3-7-19;26-22-24-29-23(21-5-2-14-35-21)30-33(24)16-20(28-22)17-3-1-4-18(15-17)25(34)32-12-10-31(11-13-32)19-6-8-27-9-7-19/h1-10,15-16,18H,11-14,17H2,(H2,28,29);1-9,14-16H,10-13H2,(H2,26,28).
What are the key properties of [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 946.05 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-benzylpiperazin-1-yl)methanone;[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 87838159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).