(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

C22H23BrN8O — CID 58532757

IUPAC(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4c(C)cccc4Br)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23BrN8O/c1-14-5-3-6-16(23)19(14)21(32)29-9-11-30(12-10-29)22-25-20(17-7-4-8-31(17)28-22)24-18-13-15(2)26-27-18/h3-8,13H,9-12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyWDMUTFPDZJDXHJ-UHFFFAOYSA-N
MW495.39 g/mol
LogP3.54
Rot. Bonds4

About (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (PubChem CID 58532757) has the molecular formula C22H23BrN8O and a molecular weight of 495.39 g/mol. Its IUPAC name is (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID58532757
Molecular FormulaC22H23BrN8O
Molecular Weight495.39 g/mol
Exact Mass494.12
IUPAC Name(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4c(C)cccc4Br)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23BrN8O/c1-14-5-3-6-16(23)19(14)21(32)29-9-11-30(12-10-29)22-25-20(17-7-4-8-31(17)28-22)24-18-13-15(2)26-27-18/h3-8,13H,9-12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyWDMUTFPDZJDXHJ-UHFFFAOYSA-N
XLogP3.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

N-[3-chloro-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazine-1-carbonyl]phenyl]acetamide
CID 58532772
(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-(1,2,5-oxadiazol-3-yl)methanone
CID 58532738
(4-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532719
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 58532762
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532763
(1-hydroxycyclopropyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532779
(2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
CID 58532775
(2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 58532709
methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70902275
[1-(4-chlorophenyl)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 68635054
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 58532823

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 58532757) is (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is Cc1cc(Nc2nc(N3CCN(C(=O)c4c(C)cccc4Br)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is WDMUTFPDZJDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN8O/c1-14-5-3-6-16(23)19(14)21(32)29-9-11-30(12-10-29)22-25-20(17-7-4-8-31(17)28-22)24-18-13-15(2)26-27-18/h3-8,13H,9-12H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
(2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 495.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).