7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione

C24H26ClFN6O2 — CID 73281675

IUPAC7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(CN1CCN(c3ccccc3F)CC1)N2Cc1ccccc1Cl
InChIInChI=1S/C24H26ClFN6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-6-2-3-7-17(16)25)20(27-22)15-30-10-12-31(13-11-30)19-9-5-4-8-18(19)26/h2-9,21-22H,10-15H2,1H3,(H,28,33,34)
InChIKeyYAKBRJWVFCVCQZ-UHFFFAOYSA-N
MW484.96 g/mol
LogP2.39
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73281675) has the molecular formula C24H26ClFN6O2 and a molecular weight of 484.96 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73281675
Molecular FormulaC24H26ClFN6O2
Molecular Weight484.96 g/mol
Exact Mass484.18
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(CN1CCN(c3ccccc3F)CC1)N2Cc1ccccc1Cl
InChIInChI=1S/C24H26ClFN6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-6-2-3-7-17(16)25)20(27-22)15-30-10-12-31(13-11-30)19-9-5-4-8-18(19)26/h2-9,21-22H,10-15H2,1H3,(H,28,33,34)
InChIKeyYAKBRJWVFCVCQZ-UHFFFAOYSA-N
XLogP2.39
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74690112
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 74686225
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78214776
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74716811

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 73281675) is 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(CN1CCN(c3ccccc3F)CC1)N2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YAKBRJWVFCVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-6-2-3-7-17(16)25)20(27-22)15-30-10-12-31(13-11-30)19-9-5-4-8-18(19)26/h2-9,21-22H,10-15H2,1H3,(H,28,33,34).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 484.96 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73281675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).