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

C21H25FN6O2 — CID 3164297

IUPAC7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
SMILESC=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C21H25FN6O2/c1-14(2)12-26-8-10-27(11-9-26)20-23-18-17(19(29)24-21(30)25(18)3)28(20)13-15-6-4-5-7-16(15)22/h4-7H,1,8-13H2,2-3H3,(H,24,29,30)
InChIKeyIWLNYSRLKFHGFS-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.31
Rot. Bonds5

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

7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 3164297) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
PubChem CID3164297
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
SMILESC=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C21H25FN6O2/c1-14(2)12-26-8-10-27(11-9-26)20-23-18-17(19(29)24-21(30)25(18)3)28(20)13-15-6-4-5-7-16(15)22/h4-7H,1,8-13H2,2-3H3,(H,24,29,30)
InChIKeyIWLNYSRLKFHGFS-UHFFFAOYSA-N
XLogP1.31
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione
CID 7424894
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione
CID 155410060
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione (CID 3164297) is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione is C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is IWLNYSRLKFHGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-14(2)12-26-8-10-27(11-9-26)20-23-18-17(19(29)24-21(30)25(18)3)28(20)13-15-6-4-5-7-16(15)22/h4-7H,1,8-13H2,2-3H3,(H,24,29,30).
What are the key properties of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione?
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 412.47 g/mol, XLogP of 1.31, 5 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-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 3164297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).