methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate

C25H22FN5O3 — CID 146523580

IUPACmethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)n1cc(-c2ccccc2O)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H22FN5O3/c1-13(25(33)34-3)14(2)31-12-20(16-6-4-5-7-21(16)32)19-11-29-23(30-24(19)31)18-10-28-22-17(18)8-15(26)9-27-22/h4-14,32H,1-3H3,(H,27,28)/t13-,14-/m1/s1
InChIKeyWXTUISCTAVWAKV-ZIAGYGMSSA-N
MW459.48 g/mol
LogP4.86
Rot. Bonds5

About methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate

methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate (PubChem CID 146523580) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
PubChem CID146523580
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Namemethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)n1cc(-c2ccccc2O)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C25H22FN5O3/c1-13(25(33)34-3)14(2)31-12-20(16-6-4-5-7-21(16)32)19-11-29-23(30-24(19)31)18-10-28-22-17(18)8-15(26)9-27-22/h4-14,32H,1-3H3,(H,27,28)/t13-,14-/m1/s1
InChIKeyWXTUISCTAVWAKV-ZIAGYGMSSA-N
XLogP4.86
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate with MolForge

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Related Compounds

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523248
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523271
(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523309
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523311
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523338
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide
CID 146523278
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523356
3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
CID 142463032
methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate
CID 170348814
1-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 142463062
(2R,3R)-3-[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-2-methylbutanoic acid
CID 146523393
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?
The IUPAC name of methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate (CID 146523580) is methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?
The canonical SMILES for methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@@H](C)n1cc(-c2ccccc2O)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?
The InChIKey is WXTUISCTAVWAKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-13(25(33)34-3)14(2)31-12-20(16-6-4-5-7-21(16)32)19-11-29-23(30-24(19)31)18-10-28-22-17(18)8-15(26)9-27-22/h4-14,32H,1-3H3,(H,27,28)/t13-,14-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?
methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate has a molecular weight of 459.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate is sourced from PubChem (CID 146523580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).