methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate

C20H19F2N7O2 — CID 170348814

IUPACmethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F
InChIInChI=1S/C20H19F2N7O2/c1-10(20(30)31-3)11(2)26-18-15(22)19(29-5-4-23-9-29)28-17(27-18)14-8-25-16-13(14)6-12(21)7-24-16/h4-11H,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyRMNKINJLTQMYJZ-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.09
Rot. Bonds6

About methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate

methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate (PubChem CID 170348814) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate
PubChem CID170348814
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Namemethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F
InChIInChI=1S/C20H19F2N7O2/c1-10(20(30)31-3)11(2)26-18-15(22)19(29-5-4-23-9-29)28-17(27-18)14-8-25-16-13(14)6-12(21)7-24-16/h4-11H,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyRMNKINJLTQMYJZ-UHFFFAOYSA-N
XLogP3.09
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-amine
CID 142296682
(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
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160695016
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
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)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
CID 59422376
(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
CID 121353524
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-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
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate?
The IUPAC name of 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) is methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate is COC(=O)C(C)C(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F.
What is the InChIKey of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate?
The InChIKey is RMNKINJLTQMYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c1-10(20(30)31-3)11(2)26-18-15(22)19(29-5-4-23-9-29)28-17(27-18)14-8-25-16-13(14)6-12(21)7-24-16/h4-11H,1-3H3,(H,24,25)(H,26,27,28).
What are the key properties of methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate?
methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate has a molecular weight of 427.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate is sourced from PubChem (CID 170348814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).