4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile

C23H22N8 — CID 121283107

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile
SMILESCn1nnc2cc(-c3ncc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C23H22N8/c1-30-20-7-6-17(12-19(20)28-29-30)22-23(16-4-2-15(13-24)3-5-16)27-21(14-26-22)31-10-8-18(25)9-11-31/h2-7,12,14,18H,8-11,25H2,1H3
InChIKeyOFVCUKWGQHNXFQ-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.89
Rot. Bonds3

About 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile

4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile (PubChem CID 121283107) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile
PubChem CID121283107
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile
SMILESCn1nnc2cc(-c3ncc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C23H22N8/c1-30-20-7-6-17(12-19(20)28-29-30)22-23(16-4-2-15(13-24)3-5-16)27-21(14-26-22)31-10-8-18(25)9-11-31/h2-7,12,14,18H,8-11,25H2,1H3
InChIKeyOFVCUKWGQHNXFQ-UHFFFAOYSA-N
XLogP2.89
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
CID 118142172
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]benzonitrile
CID 118920633
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 163693180
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 118142151
4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440414
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636
4-[6-(4-ethylpiperidin-1-yl)-3-(6-fluoro-1-methylbenzimidazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 147695599
4-[3-[6-(dimethylamino)-3-pyridinyl]-6-(4-ethylpiperidin-1-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 146814733
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile (CID 121283107) is 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile is Cn1nnc2cc(-c3ncc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile?
The InChIKey is OFVCUKWGQHNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-30-20-7-6-17(12-19(20)28-29-30)22-23(16-4-2-15(13-24)3-5-16)27-21(14-26-22)31-10-8-18(25)9-11-31/h2-7,12,14,18H,8-11,25H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile?
4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile has a molecular weight of 410.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 121283107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).