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

C30H34N8O2 — CID 143458967

IUPACtert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4nc(Cc5ccccc5)n(N)c4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-17-22(27-28(31)33-18-34-38(24)27)21-9-10-23-25(16-21)37(32)26(35-23)15-19-7-5-4-6-8-19/h4-10,16-18,20H,11-15,32H2,1-3H3,(H2,31,33,34)
InChIKeyMJZCPQJNZHMXFK-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 143458967) 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-2-benzylbenzimidazol-5-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-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID143458967
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Nametert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4nc(Cc5ccccc5)n(N)c4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-17-22(27-28(31)33-18-34-38(24)27)21-9-10-23-25(16-21)37(32)26(35-23)15-19-7-5-4-6-8-19/h4-10,16-18,20H,11-15,32H2,1-3H3,(H2,31,33,34)
InChIKeyMJZCPQJNZHMXFK-UHFFFAOYSA-N
XLogP4.75
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
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tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529610
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
5-(2-benzyl-3-methylbenzimidazol-5-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529653
tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69303422
tert-butyl 4-[4-amino-5-[(E)-but-2-en-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458660
tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447752
tert-butyl 4-[4-amino-5-[4-[(5-cyano-6-methyl-2-oxo-1-phenylpyridine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447704
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
tert-butyl 4-[4-amino-5-[4-[[6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-phenylpyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447870
1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 143458511
1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 143458525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-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-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 143458967) is tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-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-2-benzylbenzimidazol-5-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-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4nc(Cc5ccccc5)n(N)c4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is MJZCPQJNZHMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)24-17-22(27-28(31)33-18-34-38(24)27)21-9-10-23-25(16-21)37(32)26(35-23)15-19-7-5-4-6-8-19/h4-10,16-18,20H,11-15,32H2,1-3H3,(H2,31,33,34).
What are the key properties of tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-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 4.75, 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-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143458967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).