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

C27H37N7O5S — CID 134295946

IUPACtert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C27H37N7O5S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(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
InChIKeyDXHPNBHQFKHIOA-FQEVSTJZSA-N
MW571.70 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-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-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 134295946) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-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-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID134295946
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Nametert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C27H37N7O5S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(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
InChIKeyDXHPNBHQFKHIOA-FQEVSTJZSA-N
XLogP3.39
TPSA147.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate (CID 134295946) is tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)c3)nc(S(C)(=O)=O)nc12.
What is the InChIKey of tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is DXHPNBHQFKHIOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-17(2)21-15-29-34-22(21)31-25(40(6,37)38)32-24(34)28-14-18-9-7-10-19(13-18)23(35)30-20-11-8-12-33(16-20)26(36)39-27(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-methylsulfonyl-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-methylsulfonyl-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 571.70 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[[(2-methylsulfonyl-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 134295946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).