2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile

C18H19N7O — CID 58224049

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nn2cncc2c1=O
InChIInChI=1S/C18H19N7O/c19-8-13-4-1-2-5-14(13)10-24-17(26)16-9-21-12-25(16)22-18(24)23-7-3-6-15(20)11-23/h1-2,4-5,9,12,15H,3,6-7,10-11,20H2/t15-/m1/s1
InChIKeyKIOUJJBECHYIJR-OAHLLOKOSA-N
MW349.40 g/mol
LogP0.74
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile (PubChem CID 58224049) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
PubChem CID58224049
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nn2cncc2c1=O
InChIInChI=1S/C18H19N7O/c19-8-13-4-1-2-5-14(13)10-24-17(26)16-9-21-12-25(16)22-18(24)23-7-3-6-15(20)11-23/h1-2,4-5,9,12,15H,3,6-7,10-11,20H2/t15-/m1/s1
InChIKeyKIOUJJBECHYIJR-OAHLLOKOSA-N
XLogP0.74
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[6-(3-aminopiperidin-1-yl)-8-oxoimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 67122504
2-[[6-[(3R)-3-aminopiperidin-1-yl]-8-oxoimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 58224079
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
CID 86301498
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile (CID 58224049) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nn2cncc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
The InChIKey is KIOUJJBECHYIJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N7O/c19-8-13-4-1-2-5-14(13)10-24-17(26)16-9-21-12-25(16)22-18(24)23-7-3-6-15(20)11-23/h1-2,4-5,9,12,15H,3,6-7,10-11,20H2/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile has a molecular weight of 349.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 58224049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).