(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine

C31H41N5O5 — CID 10120466

IUPAC(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12
InChIInChI=1S/C23H30N4O5.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);2-7H,9H2,1H3/t19-;/m1./s1
InChIKeyLYDGKPHFDHCVBH-FSRHSHDFSA-N
MW563.70 g/mol
LogP4.21
Rot. Bonds12

About (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine

(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine (PubChem CID 10120466) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine.

Molecular Properties

Compound Name(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
PubChem CID10120466
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12
InChIInChI=1S/C23H30N4O5.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);2-7H,9H2,1H3/t19-;/m1./s1
InChIKeyLYDGKPHFDHCVBH-FSRHSHDFSA-N
XLogP4.21
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
potassium (2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23692123
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-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
CID 10208751
ethyl 2-ethoxy-3-[4-[2-(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)oxyethoxy]phenyl]propanoate
CID 10311710
ethyl 1-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenoxy]cyclobutane-1-carboxylate
CID 59723894
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 (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine?
The IUPAC name of (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) is (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine.
What is the SMILES notation for (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine?
The canonical SMILES for (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine is CC(N)c1ccccc1.CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@@H](OCC)C(=O)O)cc3)c(C)nc12.
What is the InChIKey of (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine?
The InChIKey is LYDGKPHFDHCVBH-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H30N4O5.C8H11N/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;1-7(9)8-5-3-2-4-6-8/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);2-7H,9H2,1H3/t19-;/m1./s1.
What are the key properties of (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine?
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine has a molecular weight of 563.70 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine is sourced from PubChem (CID 10120466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).