[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane

C16H25ClN4O3 — CID 169174496

IUPAC[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
SMILESCCCC(=O)OCC(CCc1ccc2c(N)ncnn12)OC.CCl
InChIInChI=1S/C15H22N4O3.CH3Cl/c1-3-4-14(20)22-9-12(21-2)7-5-11-6-8-13-15(16)17-10-18-19(11)13;1-2/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,16,17,18);1H3
InChIKeyHZGAPVNREPZGFY-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.46
Rot. Bonds8

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane (PubChem CID 169174496) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane.

Molecular Properties

Compound Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
PubChem CID169174496
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
SMILESCCCC(=O)OCC(CCc1ccc2c(N)ncnn12)OC.CCl
InChIInChI=1S/C15H22N4O3.CH3Cl/c1-3-4-14(20)22-9-12(21-2)7-5-11-6-8-13-15(16)17-10-18-19(11)13;1-2/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,16,17,18);1H3
InChIKeyHZGAPVNREPZGFY-UHFFFAOYSA-N
XLogP2.46
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane 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

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
acetylene;4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutan-1-ol
CID 145074462
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 170209363
methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
CID 166913945
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol
CID 156835895
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol
CID 167477541
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
CID 166517927
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)butan-1-ol
CID 58529282
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825
[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate
CID 176922661

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane?
The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane (CID 169174496) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane.
What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane?
The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane is CCCC(=O)OCC(CCc1ccc2c(N)ncnn12)OC.CCl.
What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane?
The InChIKey is HZGAPVNREPZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.CH3Cl/c1-3-4-14(20)22-9-12(21-2)7-5-11-6-8-13-15(16)17-10-18-19(11)13;1-2/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,16,17,18);1H3.
What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane?
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane has a molecular weight of 356.85 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane is sourced from PubChem (CID 169174496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).