7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

C22H29ClN6O2 — CID 69053348

IUPAC7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN6O2/c1-16(2)14-29-20-19(21(30)25(3)22(29)31)28(15-24-20)13-10-26-8-11-27(12-9-26)18-7-5-4-6-17(18)23/h4-7,15-16H,8-14H2,1-3H3
InChIKeyUVDWTACEBBJSSL-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.03
Rot. Bonds6

About 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione

7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 69053348) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID69053348
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN6O2/c1-16(2)14-29-20-19(21(30)25(3)22(29)31)28(15-24-20)13-10-26-8-11-27(12-9-26)18-7-5-4-6-17(18)23/h4-7,15-16H,8-14H2,1-3H3
InChIKeyUVDWTACEBBJSSL-UHFFFAOYSA-N
XLogP2.03
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione with MolForge

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Related Compounds

bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
3-(2-chlorophenyl)-7-[(4-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047159
3-(2-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047157
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
7-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 21272131
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 69053348) is 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2CCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is UVDWTACEBBJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-16(2)14-29-20-19(21(30)25(3)22(29)31)28(15-24-20)13-10-26-8-11-27(12-9-26)18-7-5-4-6-17(18)23/h4-7,15-16H,8-14H2,1-3H3.
What are the key properties of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 444.97 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 69053348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).