4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C19H14F2N8 — CID 58459274

IUPAC4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cccnc1
InChIInChI=1S/C19H14F2N8/c1-10(27-18-13(7-22)17(23)25-9-26-18)19-28-16-14(21)5-11(20)6-15(16)29(19)12-3-2-4-24-8-12/h2-6,8-10H,1H3,(H3,23,25,26,27)/t10-/m0/s1
InChIKeyJWZOTBLCBHUDSP-JTQLQIEISA-N
MW392.37 g/mol
LogP3.12
Rot. Bonds4

About 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 58459274) has the molecular formula C19H14F2N8 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID58459274
Molecular FormulaC19H14F2N8
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cccnc1
InChIInChI=1S/C19H14F2N8/c1-10(27-18-13(7-22)17(23)25-9-26-18)19-28-16-14(21)5-11(20)6-15(16)29(19)12-3-2-4-24-8-12/h2-6,8-10H,1H3,(H3,23,25,26,27)/t10-/m0/s1
InChIKeyJWZOTBLCBHUDSP-JTQLQIEISA-N
XLogP3.12
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 58459284
4-amino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459229
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-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459371
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-[[(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
4-amino-6-[[(1R)-1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459373
2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
CID 118600577
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-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
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
2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-8-fluoro-3-(3-fluoro-5-methylphenyl)quinazolin-4-one
CID 90253843

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 58459274) is 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cc(F)cc2n1-c1cccnc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JWZOTBLCBHUDSP-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14F2N8/c1-10(27-18-13(7-22)17(23)25-9-26-18)19-28-16-14(21)5-11(20)6-15(16)29(19)12-3-2-4-24-8-12/h2-6,8-10H,1H3,(H3,23,25,26,27)/t10-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 392.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58459274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).