5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile

C23H24N6O2 — CID 129115564

IUPAC5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)nc3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C23H24N6O2/c1-29-21(16-4-7-19(31-2)8-5-16)20(17-3-6-18(11-24)26-14-17)28-22(23(29)30)27-13-15-9-10-25-12-15/h3-8,14-15,25H,9-10,12-13H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyGWMGBXFJAVHVTH-HNNXBMFYSA-N
MW416.49 g/mol
LogP2.41
Rot. Bonds6

About 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile

5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 129115564) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID129115564
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)nc3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C23H24N6O2/c1-29-21(16-4-7-19(31-2)8-5-16)20(17-3-6-18(11-24)26-14-17)28-22(23(29)30)27-13-15-9-10-25-12-15/h3-8,14-15,25H,9-10,12-13H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyGWMGBXFJAVHVTH-HNNXBMFYSA-N
XLogP2.41
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile (CID 129115564) is 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile is COc1ccc(-c2c(-c3ccc(C#N)nc3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is GWMGBXFJAVHVTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-29-21(16-4-7-19(31-2)8-5-16)20(17-3-6-18(11-24)26-14-17)28-22(23(29)30)27-13-15-9-10-25-12-15/h3-8,14-15,25H,9-10,12-13H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile?
5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129115564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).