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

C36H36N8O4 — CID 130447704

IUPACtert-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
SMILESCc1c(C#N)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C36H36N8O4/c1-22-25(20-37)18-29(34(46)43(22)27-8-6-5-7-9-27)33(45)41-26-12-10-23(11-13-26)28-19-30(44-31(28)32(38)39-21-40-44)24-14-16-42(17-15-24)35(47)48-36(2,3)4/h5-13,18-19,21,24H,14-17H2,1-4H3,(H,41,45)(H2,38,39,40)
InChIKeyXVLUKRKSYWLMFJ-UHFFFAOYSA-N
MW644.74 g/mol
LogP5.68
Rot. Bonds5

About 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

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 (PubChem CID 130447704) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130447704
Molecular FormulaC36H36N8O4
Molecular Weight644.74 g/mol
Exact Mass644.29
IUPAC Nametert-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
SMILESCc1c(C#N)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C36H36N8O4/c1-22-25(20-37)18-29(34(46)43(22)27-8-6-5-7-9-27)33(45)41-26-12-10-23(11-13-26)28-19-30(44-31(28)32(38)39-21-40-44)24-14-16-42(17-15-24)35(47)48-36(2,3)4/h5-13,18-19,21,24H,14-17H2,1-4H3,(H,41,45)(H2,38,39,40)
InChIKeyXVLUKRKSYWLMFJ-UHFFFAOYSA-N
XLogP5.68
TPSA160.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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 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
N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
CID 145377920
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-6-(ethoxymethyl)-2-oxo-1-phenylpyridine-3-carboxamide
CID 130447818
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
CID 130447732
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
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-bromophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 130447768
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyrimidin-2-ylpyrimidine-5-carboxamide
CID 130466343
methyl 5-[[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]carbamoyl]-3-bromo-1-(4-fluorophenyl)-6-oxopyridine-2-carboxylate
CID 150720176
N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 130447835
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(5-cyano-3-pyridinyl)-6-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 130471085

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#N)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XVLUKRKSYWLMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O4/c1-22-25(20-37)18-29(34(46)43(22)27-8-6-5-7-9-27)33(45)41-26-12-10-23(11-13-26)28-19-30(44-31(28)32(38)39-21-40-44)24-14-16-42(17-15-24)35(47)48-36(2,3)4/h5-13,18-19,21,24H,14-17H2,1-4H3,(H,41,45)(H2,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 644.74 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130447704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).