4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C25H23N5S — CID 118645850

IUPAC4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(SC[C@@H]3CCNC3)c3nccn23)cc1
InChIInChI=1S/C25H23N5S/c1-17-2-6-21(7-3-17)23-22(20-8-4-18(14-26)5-9-20)29-25(24-28-12-13-30(23)24)31-16-19-10-11-27-15-19/h2-9,12-13,19,27H,10-11,15-16H2,1H3/t19-/m1/s1
InChIKeyXXYLQDOBQILHEH-LJQANCHMSA-N
MW425.56 g/mol
LogP4.95
Rot. Bonds5

About 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645850) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
PubChem CID118645850
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(SC[C@@H]3CCNC3)c3nccn23)cc1
InChIInChI=1S/C25H23N5S/c1-17-2-6-21(7-3-17)23-22(20-8-4-18(14-26)5-9-20)29-25(24-28-12-13-30(23)24)31-16-19-10-11-27-15-19/h2-9,12-13,19,27H,10-11,15-16H2,1H3/t19-/m1/s1
InChIKeyXXYLQDOBQILHEH-LJQANCHMSA-N
XLogP4.95
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645850) is 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(SC[C@@H]3CCNC3)c3nccn23)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
The InChIKey is XXYLQDOBQILHEH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23N5S/c1-17-2-6-21(7-3-17)23-22(20-8-4-18(14-26)5-9-20)29-25(24-28-12-13-30(23)24)31-16-19-10-11-27-15-19/h2-9,12-13,19,27H,10-11,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?
4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 425.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-8-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).