4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate

C39H29F4N13O2 — CID 118483582

IUPAC4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H16F2N6O2.C19H13F2N7/c1-10-24-14-8-5-12(21)9-15(14)28(10)20-26-17(23)16(22)18(27-20)25-13-6-3-11(4-7-13)19(29)30-2;1-10-24-14-7-4-12(20)8-15(14)28(10)19-26-17(23)16(21)18(27-19)25-13-5-2-11(9-22)3-6-13/h3-9H,1-2H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,25,26,27)
InChIKeyRYSIHKCSANUWHM-UHFFFAOYSA-N
MW787.74 g/mol
LogP7.11
Rot. Bonds7

About 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate

4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 118483582) has the molecular formula C39H29F4N13O2 and a molecular weight of 787.74 g/mol. Its IUPAC name is 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID118483582
Molecular FormulaC39H29F4N13O2
Molecular Weight787.74 g/mol
Exact Mass787.25
IUPAC Name4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H16F2N6O2.C19H13F2N7/c1-10-24-14-8-5-12(21)9-15(14)28(10)20-26-17(23)16(22)18(27-20)25-13-6-3-11(4-7-13)19(29)30-2;1-10-24-14-7-4-12(20)8-15(14)28(10)19-26-17(23)16(21)18(27-19)25-13-5-2-11(9-22)3-6-13/h3-9H,1-2H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,25,26,27)
InChIKeyRYSIHKCSANUWHM-UHFFFAOYSA-N
XLogP7.11
TPSA213.39 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.74
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 118483582) is 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is RYSIHKCSANUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2.C19H13F2N7/c1-10-24-14-8-5-12(21)9-15(14)28(10)20-26-17(23)16(22)18(27-20)25-13-6-3-11(4-7-13)19(29)30-2;1-10-24-14-7-4-12(20)8-15(14)28(10)19-26-17(23)16(21)18(27-19)25-13-5-2-11(9-22)3-6-13/h3-9H,1-2H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,25,26,27).
What are the key properties of 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 787.74 g/mol, XLogP of 7.11, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzonitrile;methyl 4-[[6-amino-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 118483582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).