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

C25H31N7O5 — CID 135874422

IUPACN-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C25H31N7O5/c1-6-10-30-23-21(24(34)31(11-7-2)25(30)35)27-22(28-23)17-12-15(3)32(29-17)14-20(33)26-16-8-9-18(36-4)19(13-16)37-5/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,33)(H,27,28)
InChIKeyOHISSJXAHGLZQC-UHFFFAOYSA-N
MW509.57 g/mol
LogP2.53
Rot. Bonds10

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

N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 135874422) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
PubChem CID135874422
Molecular FormulaC25H31N7O5
Molecular Weight509.57 g/mol
Exact Mass509.24
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O
InChIInChI=1S/C25H31N7O5/c1-6-10-30-23-21(24(34)31(11-7-2)25(30)35)27-22(28-23)17-12-15(3)32(29-17)14-20(33)26-16-8-9-18(36-4)19(13-16)37-5/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,33)(H,27,28)
InChIKeyOHISSJXAHGLZQC-UHFFFAOYSA-N
XLogP2.53
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide (CID 135874422) is N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide is CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)c(OC)c4)n3)nc2n(CCC)c1=O.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
The InChIKey is OHISSJXAHGLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-6-10-30-23-21(24(34)31(11-7-2)25(30)35)27-22(28-23)17-12-15(3)32(29-17)14-20(33)26-16-8-9-18(36-4)19(13-16)37-5/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,33)(H,27,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 509.57 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 135874422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).