ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate

C25H32N4O5 — CID 59723894

IUPACethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(OC4(C(=O)OCC)CCC4)cc3)c(C)nc12
InChIInChI=1S/C25H32N4O5/c1-5-8-20-21-22(28(4)27-20)23(30)29(17(3)26-21)15-16-33-18-9-11-19(12-10-18)34-25(13-7-14-25)24(31)32-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyMDNGDEPEBGLXJR-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.33
Rot. Bonds10

About ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate

ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate (PubChem CID 59723894) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
PubChem CID59723894
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nameethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(OC4(C(=O)OCC)CCC4)cc3)c(C)nc12
InChIInChI=1S/C25H32N4O5/c1-5-8-20-21-22(28(4)27-20)23(30)29(17(3)26-21)15-16-33-18-9-11-19(12-10-18)34-25(13-7-14-25)24(31)32-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyMDNGDEPEBGLXJR-UHFFFAOYSA-N
XLogP3.33
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10120466
(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
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10167926
2-carbamimidoyl-1,1-dimethylguanidine;3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 176520441
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
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
(2S)-2-[3-[3-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propyl]phenoxy]-2-methylbutanoic acid
CID 71095076
ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
CID 10311710
ethyl 2-[4-[3-(1,5-diethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)propoxy]phenyl]sulfanyl-2-methylpropanoate
CID 59723950
5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91365019

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate (CID 59723894) is ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate is CCCc1nn(C)c2c(=O)n(CCOc3ccc(OC4(C(=O)OCC)CCC4)cc3)c(C)nc12.
What is the InChIKey of ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is MDNGDEPEBGLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-5-8-20-21-22(28(4)27-20)23(30)29(17(3)26-21)15-16-33-18-9-11-19(12-10-18)34-25(13-7-14-25)24(31)32-6-2/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate?
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 59723894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).