7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C24H25ClN6O4 — CID 667082

IUPAC7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-7-17(25)8-6-16)19(26-21)15-29-9-11-30(12-10-29)22(32)18-4-3-13-35-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyZSVUWXSXQHAUMJ-UHFFFAOYSA-N
MW496.96 g/mol
LogP1.69
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 667082) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID667082
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-7-17(25)8-6-16)19(26-21)15-29-9-11-30(12-10-29)22(32)18-4-3-13-35-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyZSVUWXSXQHAUMJ-UHFFFAOYSA-N
XLogP1.69
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 667082) is 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZSVUWXSXQHAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-7-17(25)8-6-16)19(26-21)15-29-9-11-30(12-10-29)22(32)18-4-3-13-35-18/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 496.96 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 667082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).