3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile

C18H21N5O2 — CID 154750162

IUPAC3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESCOc1cc(OC)cc(N2CCC(CNc3nccnc3C#N)C2)c1
InChIInChI=1S/C18H21N5O2/c1-24-15-7-14(8-16(9-15)25-2)23-6-3-13(12-23)11-22-18-17(10-19)20-4-5-21-18/h4-5,7-9,13H,3,6,11-12H2,1-2H3,(H,21,22)
InChIKeySGOSNHSZCKRDTJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.30
Rot. Bonds6

About 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile

3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 154750162) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID154750162
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESCOc1cc(OC)cc(N2CCC(CNc3nccnc3C#N)C2)c1
InChIInChI=1S/C18H21N5O2/c1-24-15-7-14(8-16(9-15)25-2)23-6-3-13(12-23)11-22-18-17(10-19)20-4-5-21-18/h4-5,7-9,13H,3,6,11-12H2,1-2H3,(H,21,22)
InChIKeySGOSNHSZCKRDTJ-UHFFFAOYSA-N
XLogP2.30
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 133284176
N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 124572827
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 133419706
3-(cyclooctylmethylamino)pyrazine-2-carbonitrile
CID 133283842
N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-methoxypyrazin-2-amine
CID 125437374
5-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carboxylic acid
CID 122054293
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95290155
3-[(3-methylcyclopentyl)methylamino]pyrazine-2-carbonitrile
CID 107413310
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 121110119
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 102563230
3-[(3-hydroxycyclobutyl)methylamino]pyrazine-2-carbonitrile
CID 66005273

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile (CID 154750162) is 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile is COc1cc(OC)cc(N2CCC(CNc3nccnc3C#N)C2)c1.
What is the InChIKey of 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is SGOSNHSZCKRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-15-7-14(8-16(9-15)25-2)23-6-3-13(12-23)11-22-18-17(10-19)20-4-5-21-18/h4-5,7-9,13H,3,6,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 154750162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).