(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid

C24H32N4O4 — CID 71095076

IUPAC(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCCc3cccc(O[C@@](C)(CC)C(=O)O)c3)c(C)nc12
InChIInChI=1S/C24H32N4O4/c1-6-10-19-20-21(27(5)26-19)22(29)28(16(3)25-20)14-9-12-17-11-8-13-18(15-17)32-24(4,7-2)23(30)31/h8,11,13,15H,6-7,9-10,12,14H2,1-5H3,(H,30,31)/t24-/m0/s1
InChIKeyYMALYGIANLYRFY-DEOSSOPVSA-N
MW440.54 g/mol
LogP3.66
Rot. Bonds10

About (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid

(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid (PubChem CID 71095076) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
PubChem CID71095076
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
SMILESCCCc1nn(C)c2c(=O)n(CCCc3cccc(O[C@@](C)(CC)C(=O)O)c3)c(C)nc12
InChIInChI=1S/C24H32N4O4/c1-6-10-19-20-21(27(5)26-19)22(29)28(16(3)25-20)14-9-12-17-11-8-13-18(15-17)32-24(4,7-2)23(30)31/h8,11,13,15H,6-7,9-10,12,14H2,1-5H3,(H,30,31)/t24-/m0/s1
InChIKeyYMALYGIANLYRFY-DEOSSOPVSA-N
XLogP3.66
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
CID 68820734
2-[4-[3-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propylamino]phenoxy]-2-methylpropanoic acid
CID 59723923
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
potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23692123
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate;[(1R)-1-phenylethyl]azanium
CID 159490583
5-[7-[(3-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]pentanoic acid
CID 23499002
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
CID 68810710
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
CID 59298844
2-[3-[2-[heptyl-[2-(3-methoxyphenyl)acetyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 57438347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid (CID 71095076) is (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid is CCCc1nn(C)c2c(=O)n(CCCc3cccc(O[C@@](C)(CC)C(=O)O)c3)c(C)nc12.
What is the InChIKey of (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid?
The InChIKey is YMALYGIANLYRFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-6-10-19-20-21(27(5)26-19)22(29)28(16(3)25-20)14-9-12-17-11-8-13-18(15-17)32-24(4,7-2)23(30)31/h8,11,13,15H,6-7,9-10,12,14H2,1-5H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid?
(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 440.54 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 71095076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).