tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate

C26H35N7O3S — CID 134281376

IUPACtert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
SMILESCSc1nc(Nc2cccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H35N7O3S/c1-16(2)20-15-27-33-21(20)30-24(37-6)31-23(33)29-19-9-7-8-17(14-19)22(34)28-18-10-12-32(13-11-18)25(35)36-26(3,4)5/h7-9,14-16,18H,10-13H2,1-6H3,(H,28,34)(H,29,30,31)
InChIKeyKGAALBCTIBNSBN-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 134281376) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
PubChem CID134281376
Molecular FormulaC26H35N7O3S
Molecular Weight525.68 g/mol
Exact Mass525.25
IUPAC Nametert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate
SMILESCSc1nc(Nc2cccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H35N7O3S/c1-16(2)20-15-27-33-21(20)30-24(37-6)31-23(33)29-19-9-7-8-17(14-19)22(34)28-18-10-12-32(13-11-18)25(35)36-26(3,4)5/h7-9,14-16,18H,10-13H2,1-6H3,(H,28,34)(H,29,30,31)
InChIKeyKGAALBCTIBNSBN-UHFFFAOYSA-N
XLogP4.84
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate (CID 134281376) is tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate is CSc1nc(Nc2cccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is KGAALBCTIBNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-16(2)20-15-27-33-21(20)30-24(37-6)31-23(33)29-19-9-7-8-17(14-19)22(34)28-18-10-12-32(13-11-18)25(35)36-26(3,4)5/h7-9,14-16,18H,10-13H2,1-6H3,(H,28,34)(H,29,30,31).
What are the key properties of tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134281376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).