potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate

C23H29KN4O5 — CID 23692123

IUPACpotassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@H](OCC)C(=O)[O-])cc3)c(C)nc12.[K+]
InChIInChI=1S/C23H30N4O5.K/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+1/p-1/t19-;/m0./s1
InChIKeyMQWVVOFVIWPMPI-FYZYNONXSA-M
MW480.61 g/mol
LogP-1.83
Rot. Bonds11

About potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate

potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 23692123) has the molecular formula C23H29KN4O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Namepotassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID23692123
Molecular FormulaC23H29KN4O5
Molecular Weight480.61 g/mol
Exact Mass480.18
IUPAC Namepotassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@H](OCC)C(=O)[O-])cc3)c(C)nc12.[K+]
InChIInChI=1S/C23H30N4O5.K/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+1/p-1/t19-;/m0./s1
InChIKeyMQWVVOFVIWPMPI-FYZYNONXSA-M
XLogP-1.83
TPSA111.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 5-1.83
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
(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
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
(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
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
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
3-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22137704
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
CID 10311710
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate (CID 23692123) is potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate is CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@H](OCC)C(=O)[O-])cc3)c(C)nc12.[K+].
What is the InChIKey of potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is MQWVVOFVIWPMPI-FYZYNONXSA-M. The full InChI is InChI=1S/C23H30N4O5.K/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);/q;+1/p-1/t19-;/m0./s1.
What are the key properties of potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate?
potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 480.61 g/mol, XLogP of -1.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 23692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).