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

C21H27ClN6O3 — CID 4899142

IUPAC7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-5-3-4-6-16(15)22)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3
InChIKeyZZMBCUWZLHJHQC-UHFFFAOYSA-N
MW446.94 g/mol
LogP0.25
Rot. Bonds6

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

7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4899142) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4899142
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-5-3-4-6-16(15)22)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3
InChIKeyZZMBCUWZLHJHQC-UHFFFAOYSA-N
XLogP0.25
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 4899142) is 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZZMBCUWZLHJHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-5-3-4-6-16(15)22)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 446.94 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4899142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).