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

C27H37N7O3S — CID 122536942

IUPACtert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t20-/m0/s1
InChIKeyYQPNSHKRBNCAMD-FQEVSTJZSA-N
MW539.71 g/mol
LogP4.71
Rot. Bonds7

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

tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 122536942) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID122536942
Molecular FormulaC27H37N7O3S
Molecular Weight539.71 g/mol
Exact Mass539.27
IUPAC Nametert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t20-/m0/s1
InChIKeyYQPNSHKRBNCAMD-FQEVSTJZSA-N
XLogP4.71
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate (CID 122536942) is tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate is CSc1nc(NCc2cccc(C(=O)N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is YQPNSHKRBNCAMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-17(2)21-15-29-34-22(21)31-25(38-6)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)37-27(3,4)5/h7,9-10,13,15,17,20H,8,11-12,14,16H2,1-6H3,(H,30,35)(H,28,31,32)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 539.71 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122536942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).