2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide

C28H28N8O — CID 155597525

IUPAC2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCc1nnc2n1CCN(c1ccc(NC(=O)C(NCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2
InChIInChI=1S/C28H28N8O/c1-20-33-34-26-19-35(15-16-36(20)26)24-11-12-25(31-18-24)32-28(37)27(23-5-3-2-4-6-23)30-14-13-21-7-9-22(17-29)10-8-21/h2-12,18,27,30H,13-16,19H2,1H3,(H,31,32,37)
InChIKeyHEDGINLWPSTDGW-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.39
Rot. Bonds8

About 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide

2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 155597525) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
PubChem CID155597525
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
SMILESCc1nnc2n1CCN(c1ccc(NC(=O)C(NCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2
InChIInChI=1S/C28H28N8O/c1-20-33-34-26-19-35(15-16-36(20)26)24-11-12-25(31-18-24)32-28(37)27(23-5-3-2-4-6-23)30-14-13-21-7-9-22(17-29)10-8-21/h2-12,18,27,30H,13-16,19H2,1H3,(H,31,32,37)
InChIKeyHEDGINLWPSTDGW-UHFFFAOYSA-N
XLogP3.39
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide (CID 155597525) is 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide is Cc1nnc2n1CCN(c1ccc(NC(=O)C(NCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2.
What is the InChIKey of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide?
The InChIKey is HEDGINLWPSTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-20-33-34-26-19-35(15-16-36(20)26)24-11-12-25(31-18-24)32-28(37)27(23-5-3-2-4-6-23)30-14-13-21-7-9-22(17-29)10-8-21/h2-12,18,27,30H,13-16,19H2,1H3,(H,31,32,37).
What are the key properties of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide?
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 492.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 155597525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).