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

C26H28ClN7O3 — CID 17071885

IUPAC4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C26H28ClN7O3/c1-17-8-10-19(11-9-17)28-25(36)33-14-12-32(13-15-33)24-29-22-21(23(35)31(3)26(37)30(22)2)34(24)16-18-6-4-5-7-20(18)27/h4-11H,12-16H2,1-3H3,(H,28,36)
InChIKeyDLOHAVOKDSVDBX-UHFFFAOYSA-N
MW522.01 g/mol
LogP2.80
Rot. Bonds4

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

4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 17071885) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID17071885
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C26H28ClN7O3/c1-17-8-10-19(11-9-17)28-25(36)33-14-12-32(13-15-33)24-29-22-21(23(35)31(3)26(37)30(22)2)34(24)16-18-6-4-5-7-20(18)27/h4-11H,12-16H2,1-3H3,(H,28,36)
InChIKeyDLOHAVOKDSVDBX-UHFFFAOYSA-N
XLogP2.80
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 17071837
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 17071967
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
CID 17072314
N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 17071885) is 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is DLOHAVOKDSVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-17-8-10-19(11-9-17)28-25(36)33-14-12-32(13-15-33)24-29-22-21(23(35)31(3)26(37)30(22)2)34(24)16-18-6-4-5-7-20(18)27/h4-11H,12-16H2,1-3H3,(H,28,36).
What are the key properties of 4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 2.80, 4 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]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 17071885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).