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

C24H25FN6O2 — CID 155410060

IUPAC7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3cccnc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C24H25FN6O2/c1-29-21-20(22(32)28-24(29)33)31(15-18-6-2-3-7-19(18)25)23(27-21)30-11-8-16(9-12-30)13-17-5-4-10-26-14-17/h2-7,10,14,16H,8-9,11-13,15H2,1H3,(H,28,32,33)
InChIKeyKJCMAMCJFPUALO-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.46
Rot. Bonds5

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

7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione (PubChem CID 155410060) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione
PubChem CID155410060
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3cccnc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C24H25FN6O2/c1-29-21-20(22(32)28-24(29)33)31(15-18-6-2-3-7-19(18)25)23(27-21)30-11-8-16(9-12-30)13-17-5-4-10-26-14-17/h2-7,10,14,16H,8-9,11-13,15H2,1H3,(H,28,32,33)
InChIKeyKJCMAMCJFPUALO-UHFFFAOYSA-N
XLogP2.46
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
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
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione (CID 155410060) is 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3cccnc3)CC1)n2Cc1ccccc1F.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione?
The InChIKey is KJCMAMCJFPUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-29-21-20(22(32)28-24(29)33)31(15-18-6-2-3-7-19(18)25)23(27-21)30-11-8-16(9-12-30)13-17-5-4-10-26-14-17/h2-7,10,14,16H,8-9,11-13,15H2,1H3,(H,28,32,33).
What are the key properties of 7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione?
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione has a molecular weight of 448.50 g/mol, XLogP of 2.46, 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-(pyridin-3-ylmethyl)piperidin-1-yl]purine-2,6-dione is sourced from PubChem (CID 155410060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).