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

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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).