1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone

C23H24N8O — CID 24987674

IUPAC1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c1-16(32)29-12-14-30(15-13-29)19-8-6-18(7-9-19)26-23-27-22(24)31(28-23)21-20-5-3-2-4-17(20)10-11-25-21/h2-11H,12-15H2,1H3,(H3,24,26,27,28)
InChIKeyARMLHETXAWWYGX-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 24987674) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID24987674
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c1-16(32)29-12-14-30(15-13-29)19-8-6-18(7-9-19)26-23-27-22(24)31(28-23)21-20-5-3-2-4-17(20)10-11-25-21/h2-11H,12-15H2,1H3,(H3,24,26,27,28)
InChIKeyARMLHETXAWWYGX-UHFFFAOYSA-N
XLogP2.81
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[(5-Amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
CID 56593838
2,4-dimethyl-8-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 10001705
5-(3-aminopiperidin-1-yl)-4-but-2-ynyl-N-[(3-methylisoquinolin-1-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 11567905
1-methyl-3-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]urea
CID 15658010
N-[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]acetamide
CID 15658011
N-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}acetamide
CID 25065894
N-(2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46856172
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
CID 68853833
2-[5-(2-methylphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 134132429
1-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3-isoquinolin-1-ylurea
CID 149670759
1-Isoquinolin-1-yl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 150174637
1-Methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea
CID 151545606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 24987674) is 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ARMLHETXAWWYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-16(32)29-12-14-30(15-13-29)19-8-6-18(7-9-19)26-23-27-22(24)31(28-23)21-20-5-3-2-4-17(20)10-11-25-21/h2-11H,12-15H2,1H3,(H3,24,26,27,28).
What are the key properties of 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 428.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24987674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).