4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide

C22H28ClN7O3 — CID 121370462

IUPAC4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN7O3/c1-4-24-21(32)29-11-9-28(10-12-29)14-17-25-19-18(20(31)27(3)22(33)26(19)2)30(17)13-15-7-5-6-8-16(15)23/h5-8H,4,9-14H2,1-3H3,(H,24,32)
InChIKeyWZIDEIIKNCWGIM-UHFFFAOYSA-N
MW473.97 g/mol
LogP0.98
Rot. Bonds5

About 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide

4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 121370462) has the molecular formula C22H28ClN7O3 and a molecular weight of 473.97 g/mol. Its IUPAC name is 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
PubChem CID121370462
Molecular FormulaC22H28ClN7O3
Molecular Weight473.97 g/mol
Exact Mass473.19
IUPAC Name4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN7O3/c1-4-24-21(32)29-11-9-28(10-12-29)14-17-25-19-18(20(31)27(3)22(33)26(19)2)30(17)13-15-7-5-6-8-16(15)23/h5-8H,4,9-14H2,1-3H3,(H,24,32)
InChIKeyWZIDEIIKNCWGIM-UHFFFAOYSA-N
XLogP0.98
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 17071885
ethyl 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 17071827
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide (CID 121370462) is 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is WZIDEIIKNCWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O3/c1-4-24-21(32)29-11-9-28(10-12-29)14-17-25-19-18(20(31)27(3)22(33)26(19)2)30(17)13-15-7-5-6-8-16(15)23/h5-8H,4,9-14H2,1-3H3,(H,24,32).
What are the key properties of 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide?
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 121370462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).