ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C23H27ClN6O5 — CID 166436179

IUPACethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Oc3ccc(NC(=O)NCCN4CCOCC4)c(Cl)c3)c2c1C
InChIInChI=1S/C23H27ClN6O5/c1-3-34-22(31)17-13-30-20(15(17)2)21(26-14-27-30)35-16-4-5-19(18(24)12-16)28-23(32)25-6-7-29-8-10-33-11-9-29/h4-5,12-14H,3,6-11H2,1-2H3,(H2,25,28,32)
InChIKeyHKULPBUBYNFJFD-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.11
Rot. Bonds8

About ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 166436179) has the molecular formula C23H27ClN6O5 and a molecular weight of 502.96 g/mol. Its IUPAC name is ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID166436179
Molecular FormulaC23H27ClN6O5
Molecular Weight502.96 g/mol
Exact Mass502.17
IUPAC Nameethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Oc3ccc(NC(=O)NCCN4CCOCC4)c(Cl)c3)c2c1C
InChIInChI=1S/C23H27ClN6O5/c1-3-34-22(31)17-13-30-20(15(17)2)21(26-14-27-30)35-16-4-5-19(18(24)12-16)28-23(32)25-6-7-29-8-10-33-11-9-29/h4-5,12-14H,3,6-11H2,1-2H3,(H2,25,28,32)
InChIKeyHKULPBUBYNFJFD-UHFFFAOYSA-N
XLogP3.11
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
ethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzoate
CID 108501776
1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-(3-morpholin-4-ylpropyl)urea
CID 23153150
N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
CID 58799074
2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride
CID 172696293
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 66786237
ethyl 7,8-dichloro-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1187153
ethyl 7,8-dimethyl-4-(2-morpholin-4-ylethylamino)quinoline-3-carboxylate
CID 1088949
ethyl 4-(5-cyano-2-methylanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 69199583
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 52945153
2-(3-chloro-4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 134002654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 166436179) is ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Oc3ccc(NC(=O)NCCN4CCOCC4)c(Cl)c3)c2c1C.
What is the InChIKey of ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is HKULPBUBYNFJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O5/c1-3-34-22(31)17-13-30-20(15(17)2)21(26-14-27-30)35-16-4-5-19(18(24)12-16)28-23(32)25-6-7-29-8-10-33-11-9-29/h4-5,12-14H,3,6-11H2,1-2H3,(H2,25,28,32).
What are the key properties of ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 502.96 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 166436179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).