3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid

C23H29N7O3S — CID 134281394

IUPAC3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCSc1nc(NCc2cccc(C(=O)NC3CCCN(C(=O)O)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H29N7O3S/c1-14(2)18-12-25-30-19(18)27-22(34-3)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28)
InChIKeyVRRSGSGLFGZVSO-UHFFFAOYSA-N
MW483.60 g/mol
LogP3.45
Rot. Bonds7

About 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid

3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 134281394) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID134281394
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCSc1nc(NCc2cccc(C(=O)NC3CCCN(C(=O)O)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H29N7O3S/c1-14(2)18-12-25-30-19(18)27-22(34-3)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28)
InChIKeyVRRSGSGLFGZVSO-UHFFFAOYSA-N
XLogP3.45
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid (CID 134281394) is 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid is CSc1nc(NCc2cccc(C(=O)NC3CCCN(C(=O)O)C3)c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is VRRSGSGLFGZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-14(2)18-12-25-30-19(18)27-22(34-3)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28).
What are the key properties of 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 483.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 134281394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).