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

C24H27N7O5 — CID 135522367

IUPAC2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C24H27N7O5/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-12-18(28-29(15)3)25-19(32)11-14-6-7-16-17(10-14)36-13-35-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,26,27)(H,25,28,32)
InChIKeyIQVGXCPJELEFKC-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.02
Rot. Bonds8

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

2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide (PubChem CID 135522367) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide
PubChem CID135522367
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C24H27N7O5/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-12-18(28-29(15)3)25-19(32)11-14-6-7-16-17(10-14)36-13-35-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,26,27)(H,25,28,32)
InChIKeyIQVGXCPJELEFKC-UHFFFAOYSA-N
XLogP2.02
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide (CID 135522367) is 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide?
The InChIKey is IQVGXCPJELEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-12-18(28-29(15)3)25-19(32)11-14-6-7-16-17(10-14)36-13-35-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,26,27)(H,25,28,32).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide has a molecular weight of 493.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 135522367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).