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

C24H23N5O3 — CID 139561998

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2cccn2n1
InChIInChI=1S/C24H23N5O3/c1-2-32-21(30)14-17-8-3-4-10-19(17)26-24(31)23-27-22(20-11-6-12-29(20)28-23)18-9-5-7-16(13-18)15-25/h3-13H,2,14-15,25H2,1H3,(H,26,31)
InChIKeyNQPJDIPJISYZCS-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139561998) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
PubChem CID139561998
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2cccn2n1
InChIInChI=1S/C24H23N5O3/c1-2-32-21(30)14-17-8-3-4-10-19(17)26-24(31)23-27-22(20-11-6-12-29(20)28-23)18-9-5-7-16(13-18)15-25/h3-13H,2,14-15,25H2,1H3,(H,26,31)
InChIKeyNQPJDIPJISYZCS-UHFFFAOYSA-N
XLogP3.21
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (CID 139561998) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2cccn2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is NQPJDIPJISYZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-32-21(30)14-17-8-3-4-10-19(17)26-24(31)23-27-22(20-11-6-12-29(20)28-23)18-9-5-7-16(13-18)15-25/h3-13H,2,14-15,25H2,1H3,(H,26,31).
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 429.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).