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

C31H44N8O4 — CID 134295954

IUPACtert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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(NC3CCOCC3)nc12
InChIInChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)36-28(35-23-11-14-42-15-12-23)37-29(39)32-17-21-8-6-9-22(16-21)27(40)34-24-10-7-13-38(19-24)30(41)43-31(3,4)5/h6,8-9,16,18,20,23-24H,7,10-15,17,19H2,1-5H3,(H,34,40)(H2,32,35,36,37)/t24-/m0/s1
InChIKeyRXDJGPHIBOSTPC-DEOSSOPVSA-N
MW592.75 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 134295954) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID134295954
Molecular FormulaC31H44N8O4
Molecular Weight592.75 g/mol
Exact Mass592.35
IUPAC Nametert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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(NC3CCOCC3)nc12
InChIInChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)36-28(35-23-11-14-42-15-12-23)37-29(39)32-17-21-8-6-9-22(16-21)27(40)34-24-10-7-13-38(19-24)30(41)43-31(3,4)5/h6,8-9,16,18,20,23-24H,7,10-15,17,19H2,1-5H3,(H,34,40)(H2,32,35,36,37)/t24-/m0/s1
InChIKeyRXDJGPHIBOSTPC-DEOSSOPVSA-N
XLogP4.58
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzoyl]amino]piperidine-1-carboxylate (CID 134295954) is tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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(NC3CCOCC3)nc12.
What is the InChIKey of tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is RXDJGPHIBOSTPC-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)36-28(35-23-11-14-42-15-12-23)37-29(39)32-17-21-8-6-9-22(16-21)27(40)34-24-10-7-13-38(19-24)30(41)43-31(3,4)5/h6,8-9,16,18,20,23-24H,7,10-15,17,19H2,1-5H3,(H,34,40)(H2,32,35,36,37)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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 592.75 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[[[2-(oxan-4-ylamino)-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 134295954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).