1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C17H22N6O — CID 141476497

IUPAC1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1
InChIInChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyREURQYCZAIBGTA-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.78
Rot. Bonds3

About 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 141476497) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID141476497
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1
InChIInChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyREURQYCZAIBGTA-UHFFFAOYSA-N
XLogP1.78
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 71244224
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550669
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
CID 90731847
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 24987674

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 141476497) is 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is REURQYCZAIBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).