4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H15F2N7 — CID 58459320

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIInChI=1S/C20H15F2N7/c1-11(27-19-15(9-23)18(24)25-10-26-19)20-28-16-6-5-13(22)8-17(16)29(20)14-4-2-3-12(21)7-14/h2-8,10-11H,1H3,(H3,24,25,26,27)/t11-/m0/s1
InChIKeyKHJSOUVMRXCDCS-NSHDSACASA-N
MW391.39 g/mol
LogP3.72
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 58459320) has the molecular formula C20H15F2N7 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID58459320
Molecular FormulaC20H15F2N7
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIInChI=1S/C20H15F2N7/c1-11(27-19-15(9-23)18(24)25-10-26-19)20-28-16-6-5-13(22)8-17(16)29(20)14-4-2-3-12(21)7-14/h2-8,10-11H,1H3,(H3,24,25,26,27)/t11-/m0/s1
InChIKeyKHJSOUVMRXCDCS-NSHDSACASA-N
XLogP3.72
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.72
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-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 58459320) is 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KHJSOUVMRXCDCS-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F2N7/c1-11(27-19-15(9-23)18(24)25-10-26-19)20-28-16-6-5-13(22)8-17(16)29(20)14-4-2-3-12(21)7-14/h2-8,10-11H,1H3,(H3,24,25,26,27)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 391.39 g/mol, XLogP of 3.72, 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-[6-fluoro-1-(3-fluorophenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58459320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).