ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate

C30H36N4O5 — CID 10311710

IUPACethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
SMILESCCCc1nn(C)c2c(OCCOc3ccc(CC(OCC)C(=O)OCC)cc3)nc(-c3ccccc3)nc12
InChIInChI=1S/C30H36N4O5/c1-5-11-24-26-27(34(4)33-24)29(32-28(31-26)22-12-9-8-10-13-22)39-19-18-38-23-16-14-21(15-17-23)20-25(36-6-2)30(35)37-7-3/h8-10,12-17,25H,5-7,11,18-20H2,1-4H3
InChIKeyUCQWOAFICYGMKQ-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.95
Rot. Bonds14

About ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate (PubChem CID 10311710) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
PubChem CID10311710
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Nameethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
SMILESCCCc1nn(C)c2c(OCCOc3ccc(CC(OCC)C(=O)OCC)cc3)nc(-c3ccccc3)nc12
InChIInChI=1S/C30H36N4O5/c1-5-11-24-26-27(34(4)33-24)29(32-28(31-26)22-12-9-8-10-13-22)39-19-18-38-23-16-14-21(15-17-23)20-25(36-6-2)30(35)37-7-3/h8-10,12-17,25H,5-7,11,18-20H2,1-4H3
InChIKeyUCQWOAFICYGMKQ-UHFFFAOYSA-N
XLogP4.95
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(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
3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10209861
potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23692123
(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
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
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
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate (CID 10311710) is ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate is CCCc1nn(C)c2c(OCCOc3ccc(CC(OCC)C(=O)OCC)cc3)nc(-c3ccccc3)nc12.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate?
The InChIKey is UCQWOAFICYGMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-11-24-26-27(34(4)33-24)29(32-28(31-26)22-12-9-8-10-13-22)39-19-18-38-23-16-14-21(15-17-23)20-25(36-6-2)30(35)37-7-3/h8-10,12-17,25H,5-7,11,18-20H2,1-4H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate has a molecular weight of 532.64 g/mol, XLogP of 4.95, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate is sourced from PubChem (CID 10311710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).