[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C27H29N7O — CID 23907939

IUPAC[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESC=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31)
InChIKeyLDMUQCNLKWXDNQ-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.74
Rot. Bonds7

About [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 23907939) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID23907939
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESC=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31)
InChIKeyLDMUQCNLKWXDNQ-UHFFFAOYSA-N
XLogP3.74
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone 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

4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23964231
[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 23992148
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 23936087
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 23740320
[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 23827202
[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 23741308
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
CID 158842805
2-(4-benzylpiperazin-1-yl)-6-methyl-N-prop-2-enylpyrimidin-4-amine
CID 112907733
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 43920542
[4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-ethylpurin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 177309270
methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate
CID 23761689

Frequently Asked Questions

What is the IUPAC name of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 23907939) is [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone is C=CCNc1nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is LDMUQCNLKWXDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-3-13-28-24-23-25(34(19-29-23)18-21-7-5-4-6-8-21)31-27(30-24)33-16-14-32(15-17-33)26(35)22-11-9-20(2)10-12-22/h3-12,19H,1,13-18H2,2H3,(H,28,30,31).
What are the key properties of [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 467.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 23907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).