tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H44N8O4 — CID 134281370

IUPACtert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)35-29(42-24-11-13-37(6)14-12-24)36-28(39)32-17-21-8-7-9-23(16-21)34-27(40)22-10-15-38(19-22)30(41)43-31(3,4)5/h7-9,16,18,20,22,24H,10-15,17,19H2,1-6H3,(H,34,40)(H,32,35,36)
InChIKeyIYMAFHMOQPGAIX-UHFFFAOYSA-N
MW592.75 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134281370) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID134281370
Molecular FormulaC31H44N8O4
Molecular Weight592.75 g/mol
Exact Mass592.35
IUPAC Nametert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)35-29(42-24-11-13-37(6)14-12-24)36-28(39)32-17-21-8-7-9-23(16-21)34-27(40)22-10-15-38(19-22)30(41)43-31(3,4)5/h7-9,16,18,20,22,24H,10-15,17,19H2,1-6H3,(H,34,40)(H,32,35,36)
InChIKeyIYMAFHMOQPGAIX-UHFFFAOYSA-N
XLogP4.53
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 134281370) is tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IYMAFHMOQPGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O4/c1-20(2)25-18-33-39-26(25)35-29(42-24-11-13-37(6)14-12-24)36-28(39)32-17-21-8-7-9-23(16-21)34-27(40)22-10-15-38(19-22)30(41)43-31(3,4)5/h7-9,16,18,20,22,24H,10-15,17,19H2,1-6H3,(H,34,40)(H,32,35,36).
What are the key properties of tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 592.75 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134281370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).