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

C36H40N8O5 — CID 130447752

IUPACtert-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
SMILESCC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C36H40N8O5/c1-22(2)42-20-28(33(46)43(34(42)47)26-9-7-6-8-10-26)32(45)40-25-13-11-23(12-14-25)27-19-29(44-30(27)31(37)38-21-39-44)24-15-17-41(18-16-24)35(48)49-36(3,4)5/h6-14,19-22,24H,15-18H2,1-5H3,(H,40,45)(H2,37,38,39)
InChIKeyJIRIBCCXAMUBRZ-UHFFFAOYSA-N
MW664.77 g/mol
LogP5.24
Rot. Bonds6

About 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

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 (PubChem CID 130447752) has the molecular formula C36H40N8O5 and a molecular weight of 664.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130447752
Molecular FormulaC36H40N8O5
Molecular Weight664.77 g/mol
Exact Mass664.31
IUPAC Nametert-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
SMILESCC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C36H40N8O5/c1-22(2)42-20-28(33(46)43(34(42)47)26-9-7-6-8-10-26)32(45)40-25-13-11-23(12-14-25)27-19-29(44-30(27)31(37)38-21-39-44)24-15-17-41(18-16-24)35(48)49-36(3,4)5/h6-14,19-22,24H,15-18H2,1-5H3,(H,40,45)(H2,37,38,39)
InChIKeyJIRIBCCXAMUBRZ-UHFFFAOYSA-N
XLogP5.24
TPSA158.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 130466309
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-bromo-6-(ethoxymethyl)-2-oxo-1-phenylpyridine-3-carboxamide
CID 130447818
1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-2-methylpropan-1-one;bis(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-pyridin-2-ylpyrimidine-5-carboxamide);5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(Z)-but-2-enedioic acid;tert-butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;methane;2-methylpropanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydroiodide
CID 167691206
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-6-(methoxymethyl)-2-oxo-1-phenylpyridine-3-carboxamide
CID 131980420
N-[4-[4-amino-7-[6-(dimethylcarbamoyl)-4-methyl-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide
CID 130466318
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is JIRIBCCXAMUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O5/c1-22(2)42-20-28(33(46)43(34(42)47)26-9-7-6-8-10-26)32(45)40-25-13-11-23(12-14-25)27-19-29(44-30(27)31(37)38-21-39-44)24-15-17-41(18-16-24)35(48)49-36(3,4)5/h6-14,19-22,24H,15-18H2,1-5H3,(H,40,45)(H2,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 664.77 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130447752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).