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

C22H17FN8 — CID 56603260

IUPAC3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnccc2C#N)n1)c1ccc(F)cc1
InChIInChI=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
InChIKeyOHPQYQSJJFZXAS-AWEZNQCLSA-N
MW412.43 g/mol
LogP4.26
Rot. Bonds6

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 Name3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
PubChem CID56603260
Molecular FormulaC22H17FN8
Molecular Weight412.43 g/mol
Exact Mass412.16
IUPAC Name3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnccc2C#N)n1)c1ccc(F)cc1
InChIInChI=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
InChIKeyOHPQYQSJJFZXAS-AWEZNQCLSA-N
XLogP4.26
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).