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

C30H33N5O3 — CID 58529610

IUPACtert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)Cc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(37)34-14-12-21(13-15-34)25-18-24(27-28(31)32-19-33-35(25)27)22-10-7-11-23(17-22)26(36)16-20-8-5-4-6-9-20/h4-11,17-19,21H,12-16H2,1-3H3,(H2,31,32,33)
InChIKeyMITZSVGQLWUIPQ-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.52
Rot. Bonds5

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

tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 58529610) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID58529610
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Nametert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)Cc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(37)34-14-12-21(13-15-34)25-18-24(27-28(31)32-19-33-35(25)27)22-10-7-11-23(17-22)26(36)16-20-8-5-4-6-9-20/h4-11,17-19,21H,12-16H2,1-3H3,(H2,31,32,33)
InChIKeyMITZSVGQLWUIPQ-UHFFFAOYSA-N
XLogP5.52
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
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
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
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
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
[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 143458475
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-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]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-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3cccc(C(=O)Cc4ccccc4)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is MITZSVGQLWUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)38-29(37)34-14-12-21(13-15-34)25-18-24(27-28(31)32-19-33-35(25)27)22-10-7-11-23(17-22)26(36)16-20-8-5-4-6-9-20/h4-11,17-19,21H,12-16H2,1-3H3,(H2,31,32,33).
What are the key properties of tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58529610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).