1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C22H28N8O — CID 174686616

IUPAC1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCCCC4)c4[nH]cnc4n3)cc2)CC1
InChIInChI=1S/C22H28N8O/c1-16(31)28-11-13-29(14-12-28)18-7-5-17(6-8-18)25-22-26-20-19(23-15-24-20)21(27-22)30-9-3-2-4-10-30/h5-8,15H,2-4,9-14H2,1H3,(H2,23,24,25,26,27)
InChIKeyLNPIEDKPKGMHHV-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 174686616) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID174686616
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCCCC4)c4[nH]cnc4n3)cc2)CC1
InChIInChI=1S/C22H28N8O/c1-16(31)28-11-13-29(14-12-28)18-7-5-17(6-8-18)25-22-26-20-19(23-15-24-20)21(27-22)30-9-3-2-4-10-30/h5-8,15H,2-4,9-14H2,1H3,(H2,23,24,25,26,27)
InChIKeyLNPIEDKPKGMHHV-UHFFFAOYSA-N
XLogP2.76
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid
CID 71244213
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
6-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
N-[3-methyl-4-(methylideneamino)phenyl]-6-(4-methylpiperazin-1-yl)-7H-purin-2-amine
CID 145496997
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
1-[4-[5-(4-pyrrolidin-1-ylanilino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 174686616) is 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N4CCCCC4)c4[nH]cnc4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LNPIEDKPKGMHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-16(31)28-11-13-29(14-12-28)18-7-5-17(6-8-18)25-22-26-20-19(23-15-24-20)21(27-22)30-9-3-2-4-10-30/h5-8,15H,2-4,9-14H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 420.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174686616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).