1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione

C27H30N6O3 — CID 17072053

IUPAC1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H30N6O3/c1-18-5-9-20(10-6-18)17-33-22-23(29(3)27(36)30(4)25(22)35)28-26(33)32-15-13-31(14-16-32)24(34)21-11-7-19(2)8-12-21/h5-12H,13-17H2,1-4H3
InChIKeyZKHKNTZBBAEYIY-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.06
Rot. Bonds4

About 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione

1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17072053) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID17072053
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H30N6O3/c1-18-5-9-20(10-6-18)17-33-22-23(29(3)27(36)30(4)25(22)35)28-26(33)32-15-13-31(14-16-32)24(34)21-11-7-19(2)8-12-21/h5-12H,13-17H2,1-4H3
InChIKeyZKHKNTZBBAEYIY-UHFFFAOYSA-N
XLogP2.06
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 17072364
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
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
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
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 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 17072053) is 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(C(=O)c4ccc(C)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is ZKHKNTZBBAEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18-5-9-20(10-6-18)17-33-22-23(29(3)27(36)30(4)25(22)35)28-26(33)32-15-13-31(14-16-32)24(34)21-11-7-19(2)8-12-21/h5-12H,13-17H2,1-4H3.
What are the key properties of 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione?
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 486.58 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17072053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).