2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H26N8O2 — CID 66712519

IUPAC2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccn(CC(=O)N4CCN(C)CC4)n3)nn12
InChIInChI=1S/C23H26N8O2/c1-28-11-13-29(14-12-28)22(32)16-30-10-9-21(26-30)25-23-24-15-17-7-8-19(31(17)27-23)18-5-3-4-6-20(18)33-2/h3-10,15H,11-14,16H2,1-2H3,(H,25,26,27)
InChIKeyYSJVZNNFBYCIER-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.12
Rot. Bonds6

About 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 66712519) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID66712519
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccn(CC(=O)N4CCN(C)CC4)n3)nn12
InChIInChI=1S/C23H26N8O2/c1-28-11-13-29(14-12-28)22(32)16-30-10-9-21(26-30)25-23-24-15-17-7-8-19(31(17)27-23)18-5-3-4-6-20(18)33-2/h3-10,15H,11-14,16H2,1-2H3,(H,25,26,27)
InChIKeyYSJVZNNFBYCIER-UHFFFAOYSA-N
XLogP2.12
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
CID 66712091
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711562
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 66711909
N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine
CID 66712095
2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
CID 66712335
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
CID 87394487
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 66712519) is 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccccc1-c1ccc2cnc(Nc3ccn(CC(=O)N4CCN(C)CC4)n3)nn12.
What is the InChIKey of 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YSJVZNNFBYCIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-28-11-13-29(14-12-28)22(32)16-30-10-9-21(26-30)25-23-24-15-17-7-8-19(31(17)27-23)18-5-3-4-6-20(18)33-2/h3-10,15H,11-14,16H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 446.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).