1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C22H27N11O — CID 122181416

IUPAC1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIInChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)20-26-21(31(3)28-20)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyPISLKDKFKGFUHQ-UHFFFAOYSA-N
MW461.53 g/mol
LogP0.86
Rot. Bonds5

About 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 122181416) has the molecular formula C22H27N11O and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID122181416
Molecular FormulaC22H27N11O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIInChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)20-26-21(31(3)28-20)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24)
InChIKeyPISLKDKFKGFUHQ-UHFFFAOYSA-N
XLogP0.86
TPSA136.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Afimetoran
CID 132271862
1-{1-[8-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 66802145
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 24785273
Trk Inhibitor C11
CID 90645511
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 122181416) is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1.
What is the InChIKey of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is PISLKDKFKGFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N11O/c1-30(2)13-18(34)32-10-8-14(9-11-32)20-26-21(31(3)28-20)16-12-24-19(23)22(25-16)33-17-7-5-4-6-15(17)27-29-33/h4-7,12,14H,8-11,13H2,1-3H3,(H2,23,24).
What are the key properties of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 461.53 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 122181416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).