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

C35H36N8O2 — CID 58529290

IUPACtert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C35H36N8O2/c1-35(2,3)45-34(44)41-16-14-40(15-17-41)28-11-7-10-26(18-28)31-20-29(32-33(36)37-23-38-43(31)32)25-12-13-27-22-42(39-30(27)19-25)21-24-8-5-4-6-9-24/h4-13,18-20,22-23H,14-17,21H2,1-3H3,(H2,36,37,38)
InChIKeyAGTMHGFLQHPVTL-UHFFFAOYSA-N
MW600.73 g/mol
LogP6.10
Rot. Bonds5

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

tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazine-1-carboxylate (PubChem CID 58529290) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 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]phenyl]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]phenyl]piperazine-1-carboxylate
PubChem CID58529290
Molecular FormulaC35H36N8O2
Molecular Weight600.73 g/mol
Exact Mass600.30
IUPAC Nametert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)c2)CC1
InChIInChI=1S/C35H36N8O2/c1-35(2,3)45-34(44)41-16-14-40(15-17-41)28-11-7-10-26(18-28)31-20-29(32-33(36)37-23-38-43(31)32)25-12-13-27-22-42(39-30(27)19-25)21-24-8-5-4-6-9-24/h4-13,18-20,22-23H,14-17,21H2,1-3H3,(H2,36,37,38)
InChIKeyAGTMHGFLQHPVTL-UHFFFAOYSA-N
XLogP6.10
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 56.10
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]phenyl]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]phenyl]piperazine-1-carboxylate (CID 58529290) is tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]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]phenyl]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]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)c2)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]phenyl]piperazine-1-carboxylate?
The InChIKey is AGTMHGFLQHPVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O2/c1-35(2,3)45-34(44)41-16-14-40(15-17-41)28-11-7-10-26(18-28)31-20-29(32-33(36)37-23-38-43(31)32)25-12-13-27-22-42(39-30(27)19-25)21-24-8-5-4-6-9-24/h4-13,18-20,22-23H,14-17,21H2,1-3H3,(H2,36,37,38).
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]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 600.73 g/mol, XLogP of 6.10, 5 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]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58529290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).