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

C32H32BrN7O3 — CID 131980420

IUPACN-[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
SMILESCOCc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C32H32BrN7O3/c1-38-14-12-21(13-15-38)27-17-24(29-30(34)35-19-36-40(27)29)20-8-10-22(11-9-20)37-31(41)25-16-26(33)28(18-43-2)39(32(25)42)23-6-4-3-5-7-23/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,37,41)(H2,34,35,36)
InChIKeyPUMNWNNJFHSWNL-UHFFFAOYSA-N
MW642.56 g/mol
LogP5.10
Rot. Bonds7

About 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

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 (PubChem CID 131980420) has the molecular formula C32H32BrN7O3 and a molecular weight of 642.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID131980420
Molecular FormulaC32H32BrN7O3
Molecular Weight642.56 g/mol
Exact Mass641.17
IUPAC NameN-[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
SMILESCOCc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C32H32BrN7O3/c1-38-14-12-21(13-15-38)27-17-24(29-30(34)35-19-36-40(27)29)20-8-10-22(11-9-20)37-31(41)25-16-26(33)28(18-43-2)39(32(25)42)23-6-4-3-5-7-23/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,37,41)(H2,34,35,36)
InChIKeyPUMNWNNJFHSWNL-UHFFFAOYSA-N
XLogP5.10
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
CID 145377920
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
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-[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-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-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 130447658
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
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-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 166937789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1c(Br)cc(C(=O)Nc2ccc(-c3cc(C4CCN(C)CC4)n4ncnc(N)c34)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PUMNWNNJFHSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN7O3/c1-38-14-12-21(13-15-38)27-17-24(29-30(34)35-19-36-40(27)29)20-8-10-22(11-9-20)37-31(41)25-16-26(33)28(18-43-2)39(32(25)42)23-6-4-3-5-7-23/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,37,41)(H2,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 642.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131980420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).