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

C24H29N7O4 — CID 135874420

IUPAC2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)cc4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C24H29N7O4/c1-5-11-29-22-20(23(33)30(12-6-2)24(29)34)26-21(27-22)18-13-15(3)31(28-18)14-19(32)25-16-7-9-17(35-4)10-8-16/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,25,32)(H,26,27)
InChIKeyUIRMUYGXRHNCMU-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.53
Rot. Bonds9

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

2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 135874420) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID135874420
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)cc4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C24H29N7O4/c1-5-11-29-22-20(23(33)30(12-6-2)24(29)34)26-21(27-22)18-13-15(3)31(28-18)14-19(32)25-16-7-9-17(35-4)10-8-16/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,25,32)(H,26,27)
InChIKeyUIRMUYGXRHNCMU-UHFFFAOYSA-N
XLogP2.53
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 135874420) is 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)cc4)n3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is UIRMUYGXRHNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-5-11-29-22-20(23(33)30(12-6-2)24(29)34)26-21(27-22)18-13-15(3)31(28-18)14-19(32)25-16-7-9-17(35-4)10-8-16/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,25,32)(H,26,27).
What are the key properties of 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 479.54 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135874420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).