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

C26H27FN6O3 — CID 17072057

IUPAC8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C(=O)c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H27FN6O3/c1-17-8-10-18(11-9-17)16-33-21-22(29(2)26(36)30(3)24(21)35)28-25(33)32-14-12-31(13-15-32)23(34)19-6-4-5-7-20(19)27/h4-11H,12-16H2,1-3H3
InChIKeyNHCXEHNFSMKFBH-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.89
Rot. Bonds4

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

8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17072057) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID17072057
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCN(C(=O)c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C26H27FN6O3/c1-17-8-10-18(11-9-17)16-33-21-22(29(2)26(36)30(3)24(21)35)28-25(33)32-14-12-31(13-15-32)23(34)19-6-4-5-7-20(19)27/h4-11H,12-16H2,1-3H3
InChIKeyNHCXEHNFSMKFBH-UHFFFAOYSA-N
XLogP1.89
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 17072364
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione
CID 17072213
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
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 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 17072057) is 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(N3CCN(C(=O)c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is NHCXEHNFSMKFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-17-8-10-18(11-9-17)16-33-21-22(29(2)26(36)30(3)24(21)35)28-25(33)32-14-12-31(13-15-32)23(34)19-6-4-5-7-20(19)27/h4-11H,12-16H2,1-3H3.
What are the key properties of 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 490.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).