N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide

C27H30ClN7O3 — CID 17071967

IUPACN-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCc1cccc(Cn2c(N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H30ClN7O3/c1-18-5-4-6-19(15-18)16-35-23-24(31(2)27(38)32(3)25(23)37)30-26(35)34-13-11-33(12-14-34)17-22(36)29-21-9-7-20(28)8-10-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,29,36)
InChIKeyINGXSGPHUHMULR-UHFFFAOYSA-N
MW536.04 g/mol
LogP2.20
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (PubChem CID 17071967) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
PubChem CID17071967
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC NameN-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
SMILESCc1cccc(Cn2c(N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H30ClN7O3/c1-18-5-4-6-19(15-18)16-35-23-24(31(2)27(38)32(3)25(23)37)30-26(35)34-13-11-33(12-14-34)17-22(36)29-21-9-7-20(28)8-10-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,29,36)
InChIKeyINGXSGPHUHMULR-UHFFFAOYSA-N
XLogP2.20
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2-[4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 17071891
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17072166
N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 17071885

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide (CID 17071967) is N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is Cc1cccc(Cn2c(N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
The InChIKey is INGXSGPHUHMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-18-5-4-6-19(15-18)16-35-23-24(31(2)27(38)32(3)25(23)37)30-26(35)34-13-11-33(12-14-34)17-22(36)29-21-9-7-20(28)8-10-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,29,36).
What are the key properties of N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide has a molecular weight of 536.04 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17071967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).