acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile

C24H38N6O7 — CID 176947785

IUPACacetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
SMILESC#N.CC(=O)O.CC(=O)O.COC(CCc1ccc2c(N)ncnn12)COC(=O)N1CCCCCCC1
InChIInChI=1S/C19H29N5O3.2C2H4O2.CHN/c1-26-16(13-27-19(25)23-11-5-3-2-4-6-12-23)9-7-15-8-10-17-18(20)21-14-22-24(15)17;2*1-2(3)4;1-2/h8,10,14,16H,2-7,9,11-13H2,1H3,(H2,20,21,22);2*1H3,(H,3,4);1H
InChIKeyDWVHKIGYDHQMNZ-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.98
Rot. Bonds6

About acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile

acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile (PubChem CID 176947785) has the molecular formula C24H38N6O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile.

Molecular Properties

Compound Nameacetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
PubChem CID176947785
Molecular FormulaC24H38N6O7
Molecular Weight522.60 g/mol
Exact Mass522.28
IUPAC Nameacetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
SMILESC#N.CC(=O)O.CC(=O)O.COC(CCc1ccc2c(N)ncnn12)COC(=O)N1CCCCCCC1
InChIInChI=1S/C19H29N5O3.2C2H4O2.CHN/c1-26-16(13-27-19(25)23-11-5-3-2-4-6-12-23)9-7-15-8-10-17-18(20)21-14-22-24(15)17;2*1-2(3)4;1-2/h8,10,14,16H,2-7,9,11-13H2,1H3,(H2,20,21,22);2*1H3,(H,3,4);1H
InChIKeyDWVHKIGYDHQMNZ-UHFFFAOYSA-N
XLogP2.98
TPSA193.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

acetylene;4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutan-1-ol
CID 145074462
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 138739729
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol
CID 167477541
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
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825
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)butan-1-ol
CID 58529282
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
CID 145074475
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxypiperidine-1-carboxylic acid
CID 69304383
3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 123228089
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
CID 123516938

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile?
The IUPAC name of acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile (CID 176947785) is acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile.
What is the SMILES notation for acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile?
The canonical SMILES for acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile is C#N.CC(=O)O.CC(=O)O.COC(CCc1ccc2c(N)ncnn12)COC(=O)N1CCCCCCC1.
What is the InChIKey of acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile?
The InChIKey is DWVHKIGYDHQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.2C2H4O2.CHN/c1-26-16(13-27-19(25)23-11-5-3-2-4-6-12-23)9-7-15-8-10-17-18(20)21-14-22-24(15)17;2*1-2(3)4;1-2/h8,10,14,16H,2-7,9,11-13H2,1H3,(H2,20,21,22);2*1H3,(H,3,4);1H.
What are the key properties of acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile?
acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile has a molecular weight of 522.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile is sourced from PubChem (CID 176947785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).