2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid

C24H33N5O4 — CID 59723923

IUPAC2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCCNc3ccc(OC(C)(C)C(=O)O)cc3)c(CC)nc12
InChIInChI=1S/C24H33N5O4/c1-6-9-18-20-21(28(5)27-18)22(30)29(19(7-2)26-20)15-8-14-25-16-10-12-17(13-11-16)33-24(3,4)23(31)32/h10-13,25H,6-9,14-15H2,1-5H3,(H,31,32)
InChIKeyAZFOPHMLIPGYEF-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.39
Rot. Bonds11

About 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid

2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 59723923) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
PubChem CID59723923
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCCNc3ccc(OC(C)(C)C(=O)O)cc3)c(CC)nc12
InChIInChI=1S/C24H33N5O4/c1-6-9-18-20-21(28(5)27-18)22(30)29(19(7-2)26-20)15-8-14-25-16-10-12-17(13-11-16)33-24(3,4)23(31)32/h10-13,25H,6-9,14-15H2,1-5H3,(H,31,32)
InChIKeyAZFOPHMLIPGYEF-UHFFFAOYSA-N
XLogP3.39
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate
CID 59723950
(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
CID 71095076
lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
CID 23708961
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
CID 68810276
2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid
CID 59723845
(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 101210394
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
6-(3-bromopropyl)-1,5-dimethyl-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 68809723
(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 101210396
calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10227805
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid (CID 59723923) is 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid is CCCc1nn(C)c2c(=O)n(CCCNc3ccc(OC(C)(C)C(=O)O)cc3)c(CC)nc12.
What is the InChIKey of 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is AZFOPHMLIPGYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-6-9-18-20-21(28(5)27-18)22(30)29(19(7-2)26-20)15-8-14-25-16-10-12-17(13-11-16)33-24(3,4)23(31)32/h10-13,25H,6-9,14-15H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid?
2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 455.56 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59723923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).