7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione

C25H27FN6O2 — CID 16810661

IUPAC7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C25H27FN6O2/c1-29-22-21(23(33)28-25(29)34)32(17-19-9-5-6-10-20(19)26)24(27-22)31-15-13-30(14-16-31)12-11-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeySOJFKCVMNREYIY-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.98
Rot. Bonds6

About 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione

7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 16810661) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
PubChem CID16810661
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C25H27FN6O2/c1-29-22-21(23(33)28-25(29)34)32(17-19-9-5-6-10-20(19)26)24(27-22)31-15-13-30(14-16-31)12-11-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34)
InChIKeySOJFKCVMNREYIY-UHFFFAOYSA-N
XLogP1.98
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione
CID 155410060
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
8-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione
CID 155432514
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (CID 16810661) is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccccc1F.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is SOJFKCVMNREYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-29-22-21(23(33)28-25(29)34)32(17-19-9-5-6-10-20(19)26)24(27-22)31-15-13-30(14-16-31)12-11-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,28,33,34).
What are the key properties of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 462.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16810661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).