[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C32H32ClN7O2 — CID 23992148

IUPAC[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5cccc(C)c5)c4n3)CC2)cc1
InChIInChI=1S/C32H32ClN7O2/c1-22-6-5-7-23(18-22)20-40-21-35-28-29(34-19-25-8-3-4-9-27(25)33)36-32(37-30(28)40)39-16-14-38(15-17-39)31(41)24-10-12-26(42-2)13-11-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,34,36,37)
InChIKeyJFZDWINIYKKOFH-UHFFFAOYSA-N
MW582.11 g/mol
LogP5.42
Rot. Bonds8

About [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 23992148) has the molecular formula C32H32ClN7O2 and a molecular weight of 582.11 g/mol. Its IUPAC name is [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID23992148
Molecular FormulaC32H32ClN7O2
Molecular Weight582.11 g/mol
Exact Mass581.23
IUPAC Name[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5cccc(C)c5)c4n3)CC2)cc1
InChIInChI=1S/C32H32ClN7O2/c1-22-6-5-7-23(18-22)20-40-21-35-28-29(34-19-25-8-3-4-9-27(25)33)36-32(37-30(28)40)39-16-14-38(15-17-39)31(41)24-10-12-26(42-2)13-11-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,34,36,37)
InChIKeyJFZDWINIYKKOFH-UHFFFAOYSA-N
XLogP5.42
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)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]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
[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-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
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]propan-2-ol
CID 67003004

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 23992148) is [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5cccc(C)c5)c4n3)CC2)cc1.
What is the InChIKey of [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is JFZDWINIYKKOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O2/c1-22-6-5-7-23(18-22)20-40-21-35-28-29(34-19-25-8-3-4-9-27(25)33)36-32(37-30(28)40)39-16-14-38(15-17-39)31(41)24-10-12-26(42-2)13-11-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,34,36,37).
What are the key properties of [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 582.11 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 23992148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).