2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide

C22H26N8O4 — CID 135440168

IUPAC2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccncc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N8O4/c1-4-10-29-20-18(21(32)30(11-5-2)22(29)33)25-19(26-20)15-12-17(27-28(15)3)34-13-16(31)24-14-6-8-23-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,26)(H,23,24,31)
InChIKeyJDPWNPWAQWVCNH-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.52
Rot. Bonds9

About 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide

2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide (PubChem CID 135440168) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide
PubChem CID135440168
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccncc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C22H26N8O4/c1-4-10-29-20-18(21(32)30(11-5-2)22(29)33)25-19(26-20)15-12-17(27-28(15)3)34-13-16(31)24-14-6-8-23-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,26)(H,23,24,31)
InChIKeyJDPWNPWAQWVCNH-UHFFFAOYSA-N
XLogP1.52
TPSA141.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide with MolForge

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Related Compounds

(8Z)-8-[2-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1H-pyrazol-3-ylidene]-1,3-di(prop-2-enyl)purine-2,6-dione
CID 135416058
8-{2-Methyl-5-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135443367
AS100
CID 135489238
N-(3,4-dimethylphenyl)-2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamide
CID 135522368
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-pyridin-2-yloxy]-N-(4-iodo-phenyl)-acetamide
CID 10175278
N-(4-sec-Butyl-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135421366
8-{5-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-2-methyl-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135430228
2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxy-N-(4-fluorophenyl)acetamide
CID 135440428
N-(4-Acetyl-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135448286
N-(4-Bromo-phenyl)-2-[5-(1,3-diisobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135465796
N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide
CID 135483531
2-[5-(1,3-Diisobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-N-(4-fluoro-phenyl)-acetamide
CID 135486118

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide (CID 135440168) is 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccncc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide?
The InChIKey is JDPWNPWAQWVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-4-10-29-20-18(21(32)30(11-5-2)22(29)33)25-19(26-20)15-12-17(27-28(15)3)34-13-16(31)24-14-6-8-23-9-7-14/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,26)(H,23,24,31).
What are the key properties of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide?
2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide has a molecular weight of 466.50 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-pyridin-4-ylacetamide is sourced from PubChem (CID 135440168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).