5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide

C22H20N6O5 — CID 88562028

IUPAC5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)C#N)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C22H20N6O5/c1-13-8-26-20(10-24-13)28-22(30)15-4-16(32-14(2)12-31-3)6-17(5-15)33-21-11-25-18(9-27-21)19(29)7-23/h4-6,8-11,14H,12H2,1-3H3,(H,26,28,30)/t14-/m0/s1
InChIKeyYWMYTUAGQMKLHZ-AWEZNQCLSA-N
MW448.44 g/mol
LogP2.74
Rot. Bonds9

About 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide

5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide (PubChem CID 88562028) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide.

Molecular Properties

Compound Name5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide
PubChem CID88562028
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)C#N)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C22H20N6O5/c1-13-8-26-20(10-24-13)28-22(30)15-4-16(32-14(2)12-31-3)6-17(5-15)33-21-11-25-18(9-27-21)19(29)7-23/h4-6,8-11,14H,12H2,1-3H3,(H,26,28,30)/t14-/m0/s1
InChIKeyYWMYTUAGQMKLHZ-AWEZNQCLSA-N
XLogP2.74
TPSA149.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide?
The IUPAC name of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide (CID 88562028) is 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide.
What is the SMILES notation for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide?
The canonical SMILES for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide is COC[C@H](C)Oc1cc(Oc2cnc(C(=O)C#N)cn2)cc(C(=O)Nc2cnc(C)cn2)c1.
What is the InChIKey of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide?
The InChIKey is YWMYTUAGQMKLHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-13-8-26-20(10-24-13)28-22(30)15-4-16(32-14(2)12-31-3)6-17(5-15)33-21-11-25-18(9-27-21)19(29)7-23/h4-6,8-11,14H,12H2,1-3H3,(H,26,28,30)/t14-/m0/s1.
What are the key properties of 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide?
5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide has a molecular weight of 448.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]pyrazine-2-carbonyl cyanide is sourced from PubChem (CID 88562028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).