4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile

C20H13F4N7 — CID 58459284

IUPAC4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H13F4N7/c1-9(29-19-14(7-25)18(26)27-8-28-19)20-30-17-15(24)5-12(23)6-16(17)31(20)13-3-10(21)2-11(22)4-13/h2-6,8-9H,1H3,(H3,26,27,28,29)
InChIKeyULOZCBFQHOWATQ-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.00
Rot. Bonds4

About 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 58459284) has the molecular formula C20H13F4N7 and a molecular weight of 427.37 g/mol. Its IUPAC name is 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID58459284
Molecular FormulaC20H13F4N7
Molecular Weight427.37 g/mol
Exact Mass427.12
IUPAC Name4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H13F4N7/c1-9(29-19-14(7-25)18(26)27-8-28-19)20-30-17-15(24)5-12(23)6-16(17)31(20)13-3-10(21)2-11(22)4-13/h2-6,8-9H,1H3,(H3,26,27,28,29)
InChIKeyULOZCBFQHOWATQ-UHFFFAOYSA-N
XLogP4.00
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459274
4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459371
4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 70979002
4-amino-6-[1-[6-fluoro-1-(5-methyl-3-pyridinyl)benzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 58459153
4-amino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459229
2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
CID 90232553
4-amino-6-[[(1R)-1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459373
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
4-amino-6-[[(1R)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 157168454
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
CID 90232765
4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459331
4-amino-6-[1-(5-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile;4-amino-6-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 159749712

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 58459284) is 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ULOZCBFQHOWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7/c1-9(29-19-14(7-25)18(26)27-8-28-19)20-30-17-15(24)5-12(23)6-16(17)31(20)13-3-10(21)2-11(22)4-13/h2-6,8-9H,1H3,(H3,26,27,28,29).
What are the key properties of 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 427.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58459284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).