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

C24H18FN9 — CID 58459331

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

4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 58459331) has the molecular formula C24H18FN9 and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 58459331
• Molecular Formula: C24H18FN9
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.17
• IUPAC Name: 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(-c2ccccn2)c1
• InChI: InChI=1S/C24H18FN9/c1-14(32-23-18(10-26)22(27)30-13-31-23)24-33-20-6-5-16(25)9-21(20)34(24)17-8-15(11-28-12-17)19-4-2-3-7-29-19/h2-9,11-14H,1H3,(H3,27,30,31,32)/t14-/m0/s1
• InChIKey: XJRMJKJLKWMWFJ-AWEZNQCLSA-N
• XLogP: 4.04
• TPSA: 131.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 58459331) is 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(-c2ccccn2)c1.

What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is XJRMJKJLKWMWFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18FN9/c1-14(32-23-18(10-26)22(27)30-13-31-23)24-33-20-6-5-16(25)9-21(20)34(24)17-8-15(11-28-12-17)19-4-2-3-7-29-19/h2-9,11-14H,1H3,(H3,27,30,31,32)/t14-/m0/s1.

What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?

4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 451.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58459331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).