8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione

C21H25ClN6O3 — CID 91949696

IUPAC8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-18(20(30)26(2)21(25)31)23-16(24-19)7-8-17(29)28-11-9-27(10-12-28)13-14-3-5-15(22)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24)
InChIKeyQQCWRZJHTOEADI-UHFFFAOYSA-N
MW444.92 g/mol
LogP0.89
Rot. Bonds5

About 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 91949696) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID91949696
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H25ClN6O3/c1-25-19-18(20(30)26(2)21(25)31)23-16(24-19)7-8-17(29)28-11-9-27(10-12-28)13-14-3-5-15(22)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24)
InChIKeyQQCWRZJHTOEADI-UHFFFAOYSA-N
XLogP0.89
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-(4-pentanoylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135933353
5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
CID 91947883
1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
CID 1497428
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 91949696) is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(CCC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)nc2n(C)c1=O.
What is the InChIKey of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QQCWRZJHTOEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-25-19-18(20(30)26(2)21(25)31)23-16(24-19)7-8-17(29)28-11-9-27(10-12-28)13-14-3-5-15(22)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24).
What are the key properties of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 444.92 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 91949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).