N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide

C22H25N7O6 — CID 100994572

IUPACN-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)Cn2c(N3N=C(C)CC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H25N7O6/c1-12-9-17(32)29(25-12)21-24-19-18(20(33)27(4)22(34)26(19)3)28(21)10-15(31)11-35-16-7-5-14(6-8-16)23-13(2)30/h5-8,15,31H,9-11H2,1-4H3,(H,23,30)
InChIKeyMJAQLBVYHMWOHT-UHFFFAOYSA-N
MW483.49 g/mol
LogP-0.06
Rot. Bonds7

About N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide

N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 100994572) has the molecular formula C22H25N7O6 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID100994572
Molecular FormulaC22H25N7O6
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC NameN-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)Cn2c(N3N=C(C)CC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H25N7O6/c1-12-9-17(32)29(25-12)21-24-19-18(20(33)27(4)22(34)26(19)3)28(21)10-15(31)11-35-16-7-5-14(6-8-16)23-13(2)30/h5-8,15,31H,9-11H2,1-4H3,(H,23,30)
InChIKeyMJAQLBVYHMWOHT-UHFFFAOYSA-N
XLogP-0.06
TPSA153.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 100994564
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
CID 42504033
8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide (CID 100994572) is N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC(O)Cn2c(N3N=C(C)CC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is MJAQLBVYHMWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O6/c1-12-9-17(32)29(25-12)21-24-19-18(20(33)27(4)22(34)26(19)3)28(21)10-15(31)11-35-16-7-5-14(6-8-16)23-13(2)30/h5-8,15,31H,9-11H2,1-4H3,(H,23,30).
What are the key properties of N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 483.49 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 100994572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).