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

C30H34N8O2 — CID 58529472

IUPACtert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)nn(Cc5ccccc5)c4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-16-23(26-28(32)33-18-34-38(24)26)21-9-10-22-25(15-21)37(35-27(22)31)17-19-7-5-4-6-8-19/h4-10,15-16,18,20H,11-14,17H2,1-3H3,(H2,31,35)(H2,32,33,34)
InChIKeyHNJQOMLFRAHHLR-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.07
Rot. Bonds4

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

tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 58529472) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID58529472
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Nametert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)nn(Cc5ccccc5)c4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-16-23(26-28(32)33-18-34-38(24)26)21-9-10-22-25(15-21)37(35-27(22)31)17-19-7-5-4-6-8-19/h4-10,15-16,18,20H,11-14,17H2,1-3H3,(H2,31,35)(H2,32,33,34)
InChIKeyHNJQOMLFRAHHLR-UHFFFAOYSA-N
XLogP5.07
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 58529472) is tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)nn(Cc5ccccc5)c4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is HNJQOMLFRAHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-16-23(26-28(32)33-18-34-38(24)26)21-9-10-22-25(15-21)37(35-27(22)31)17-19-7-5-4-6-8-19/h4-10,15-16,18,20H,11-14,17H2,1-3H3,(H2,31,35)(H2,32,33,34).
What are the key properties of tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-(3-amino-1-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58529472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).