methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

C23H21N5O3 — CID 139562012

IUPACmethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12
InChIInChI=1S/C23H21N5O3/c1-31-20(29)13-16-7-2-3-9-18(16)25-23(30)21-19-10-5-11-28(19)27-22(26-21)17-8-4-6-15(12-17)14-24/h2-12H,13-14,24H2,1H3,(H,25,30)
InChIKeyCNWDQGYRWFGMSU-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139562012) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID139562012
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Namemethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12
InChIInChI=1S/C23H21N5O3/c1-31-20(29)13-16-7-2-3-9-18(16)25-23(30)21-19-10-5-11-28(19)27-22(26-21)17-8-4-6-15(12-17)14-24/h2-12H,13-14,24H2,1H3,(H,25,30)
InChIKeyCNWDQGYRWFGMSU-UHFFFAOYSA-N
XLogP2.82
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139561993
ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 160977577
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
CID 166023101
2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
CID 139561784
(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid
CID 156562715
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
2-[2-[[8-[3-(aminomethyl)phenyl]imidazo[1,2-a]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561900
methyl 2-[4-(hydroxymethyl)pyrazolo[1,5-a]pyridin-2-yl]acetate
CID 167021191
2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
CID 175480046
sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide
CID 167658456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 139562012) is methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.
What is the InChIKey of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is CNWDQGYRWFGMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-31-20(29)13-16-7-2-3-9-18(16)25-23(30)21-19-10-5-11-28(19)27-22(26-21)17-8-4-6-15(12-17)14-24/h2-12H,13-14,24H2,1H3,(H,25,30).
What are the key properties of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 415.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139562012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).