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

C23H26FN7O4 — CID 135493279

IUPAC2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H26FN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(28-29(16)3)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyNAJAEXIYPDYMBU-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.26
Rot. Bonds9

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

2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide (PubChem CID 135493279) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide
PubChem CID135493279
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H26FN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(28-29(16)3)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyNAJAEXIYPDYMBU-UHFFFAOYSA-N
XLogP2.26
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide (CID 135493279) is 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)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-(4-fluorophenyl)acetamide?
The InChIKey is NAJAEXIYPDYMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(28-29(16)3)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of 2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide?
2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy-N-(4-fluorophenyl)acetamide has a molecular weight of 483.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135493279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).