[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C25H21ClN8O — CID 58072578

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H21ClN8O/c1-2-21-19(6-3-16-4-8-22(27)28-12-16)24(30-14-29-21)17-5-7-18(20(26)11-17)25(35)33-9-10-34-15-31-32-23(34)13-33/h4-5,7-8,11-12,14-15H,2,9-10,13H2,1H3,(H2,27,28)
InChIKeyOLLQSKSTOJYQJW-UHFFFAOYSA-N
MW484.95 g/mol
LogP2.98
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 58072578) has the molecular formula C25H21ClN8O and a molecular weight of 484.95 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID58072578
Molecular FormulaC25H21ClN8O
Molecular Weight484.95 g/mol
Exact Mass484.15
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H21ClN8O/c1-2-21-19(6-3-16-4-8-22(27)28-12-16)24(30-14-29-21)17-5-7-18(20(26)11-17)25(35)33-9-10-34-15-31-32-23(34)13-33/h4-5,7-8,11-12,14-15H,2,9-10,13H2,1H3,(H2,27,28)
InChIKeyOLLQSKSTOJYQJW-UHFFFAOYSA-N
XLogP2.98
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 58072578) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is OLLQSKSTOJYQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O/c1-2-21-19(6-3-16-4-8-22(27)28-12-16)24(30-14-29-21)17-5-7-18(20(26)11-17)25(35)33-9-10-34-15-31-32-23(34)13-33/h4-5,7-8,11-12,14-15H,2,9-10,13H2,1H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 484.95 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 58072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).