2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide

C25H27FN8O3 — CID 86763943

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27FN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35)
InChIKeyZJXFSSHPUVBSQA-UHFFFAOYSA-N
MW506.54 g/mol
LogP0.93
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 86763943) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID86763943
Molecular FormulaC25H27FN8O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27FN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35)
InChIKeyZJXFSSHPUVBSQA-UHFFFAOYSA-N
XLogP0.93
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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CID 121006
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide (CID 86763943) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ZJXFSSHPUVBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 86763943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).