tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate

C32H38N8O2 — CID 58529484

IUPACtert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H38N8O2/c1-32(2,3)42-31(41)38-16-14-37(15-17-38)13-7-10-26-19-27(29-30(33)34-22-35-40(26)29)24-11-12-25-21-39(36-28(25)18-24)20-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-19,21-22H,7,10,13-17,20H2,1-3H3,(H2,33,34,35)
InChIKeyNSDMWTVQLGSHFL-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate (PubChem CID 58529484) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate
PubChem CID58529484
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC Nametert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C32H38N8O2/c1-32(2,3)42-31(41)38-16-14-37(15-17-38)13-7-10-26-19-27(29-30(33)34-22-35-40(26)29)24-11-12-25-21-39(36-28(25)18-24)20-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-19,21-22H,7,10,13-17,20H2,1-3H3,(H2,33,34,35)
InChIKeyNSDMWTVQLGSHFL-UHFFFAOYSA-N
XLogP4.86
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate (CID 58529484) is tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate?
The InChIKey is NSDMWTVQLGSHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-32(2,3)42-31(41)38-16-14-37(15-17-38)13-7-10-26-19-27(29-30(33)34-22-35-40(26)29)24-11-12-25-21-39(36-28(25)18-24)20-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-19,21-22H,7,10,13-17,20H2,1-3H3,(H2,33,34,35).
What are the key properties of tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate has a molecular weight of 566.71 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 58529484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).