3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile

C22H17FN8 — CID 56603260

About 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile

3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile (PubChem CID 56603260) has the molecular formula C22H17FN8 and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
• PubChem CID: 56603260
• Molecular Formula: C22H17FN8
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.16
• IUPAC Name: 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
• SMILES: C[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnccc2C#N)n1)c1ccc(F)cc1
• InChI: InChI=1S/C22H17FN8/c1-14(15-2-4-17(23)5-3-15)28-22-29-19(18-12-25-7-6-16(18)11-24)10-20(31-22)30-21-13-26-8-9-27-21/h2-10,12-14H,1H3,(H2,27,28,29,30,31)/t14-/m0/s1
• InChIKey: OHPQYQSJJFZXAS-AWEZNQCLSA-N
• XLogP: 4.26
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile?

The IUPAC name of 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile (CID 56603260) is 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile?

The canonical SMILES for 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile is C[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnccc2C#N)n1)c1ccc(F)cc1.

What is the InChIKey of 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile?

The InChIKey is OHPQYQSJJFZXAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17FN8/c1-14(15-2-4-17(23)5-3-15)28-22-29-19(18-12-25-7-6-16(18)11-24)10-20(31-22)30-21-13-26-8-9-27-21/h2-10,12-14H,1H3,(H2,27,28,29,30,31)/t14-/m0/s1.

What are the key properties of 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile?

3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 56603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).