4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H14F3N7 — CID 53382477

IUPAC4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F3N7/c1-10(28-19-15(8-24)18(25)26-9-27-19)20-29-16-3-2-11(21)7-17(16)30(20)14-5-12(22)4-13(23)6-14/h2-7,9-10H,1H3,(H3,25,26,27,28)/t10-/m0/s1
InChIKeyFXIHQUPVPUKVJH-JTQLQIEISA-N
MW409.38 g/mol
LogP3.86
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 53382477) has the molecular formula C20H14F3N7 and a molecular weight of 409.38 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID53382477
Molecular FormulaC20H14F3N7
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F3N7/c1-10(28-19-15(8-24)18(25)26-9-27-19)20-29-16-3-2-11(21)7-17(16)30(20)14-5-12(22)4-13(23)6-14/h2-7,9-10H,1H3,(H3,25,26,27,28)/t10-/m0/s1
InChIKeyFXIHQUPVPUKVJH-JTQLQIEISA-N
XLogP3.86
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 53382477) is 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is FXIHQUPVPUKVJH-JTQLQIEISA-N. The full InChI is InChI=1S/C20H14F3N7/c1-10(28-19-15(8-24)18(25)26-9-27-19)20-29-16-3-2-11(21)7-17(16)30(20)14-5-12(22)4-13(23)6-14/h2-7,9-10H,1H3,(H3,25,26,27,28)/t10-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 409.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53382477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).