7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

C23H24FN7O2 — CID 17071833

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H24FN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3
InChIKeySBMHWIONAJIORP-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.34
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (PubChem CID 17071833) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
PubChem CID17071833
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H24FN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3
InChIKeySBMHWIONAJIORP-UHFFFAOYSA-N
XLogP1.34
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 1257961
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072239
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (CID 17071833) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is SBMHWIONAJIORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-27-20-19(21(32)28(2)23(27)33)31(15-16-6-8-17(24)9-7-16)22(26-20)30-13-11-29(12-14-30)18-5-3-4-10-25-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 449.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 17071833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).