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

C20H16FN7 — CID 53482462

IUPAC4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C20H16FN7/c1-12(26-19-15(10-22)18(23)24-11-25-19)20-27-16-8-7-13(21)9-17(16)28(20)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyUOKYCGVSKJAHTC-LBPRGKRZSA-N
MW373.40 g/mol
LogP3.58
Rot. Bonds4

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

4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 53482462) has the molecular formula C20H16FN7 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID53482462
Molecular FormulaC20H16FN7
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C20H16FN7/c1-12(26-19-15(10-22)18(23)24-11-25-19)20-27-16-8-7-13(21)9-17(16)28(20)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyUOKYCGVSKJAHTC-LBPRGKRZSA-N
XLogP3.58
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.58
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-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 53482462) is 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UOKYCGVSKJAHTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16FN7/c1-12(26-19-15(10-22)18(23)24-11-25-19)20-27-16-8-7-13(21)9-17(16)28(20)14-5-3-2-4-6-14/h2-9,11-12H,1H3,(H3,23,24,25,26)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 373.40 g/mol, XLogP of 3.58, 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-phenylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 53482462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).