[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid

C25H42N6O8 — CID 172567764

IUPAC[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
SMILESC#N.CC.CC.COC(CCc1ccc2c(N)ncnn12)COC(=O)OC1CNC1.O=C(O)CCCC(=O)O
InChIInChI=1S/C15H21N5O4.C5H8O4.2C2H6.CHN/c1-22-11(8-23-15(21)24-12-6-17-7-12)4-2-10-3-5-13-14(16)18-9-19-20(10)13;6-4(7)2-1-3-5(8)9;3*1-2/h3,5,9,11-12,17H,2,4,6-8H2,1H3,(H2,16,18,19);1-3H2,(H,6,7)(H,8,9);2*1-2H3;1H
InChIKeyRYXBACJBIHGIQW-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.90
Rot. Bonds11

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid (PubChem CID 172567764) has the molecular formula C25H42N6O8 and a molecular weight of 554.65 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid.

Molecular Properties

Compound Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
PubChem CID172567764
Molecular FormulaC25H42N6O8
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
SMILESC#N.CC.CC.COC(CCc1ccc2c(N)ncnn12)COC(=O)OC1CNC1.O=C(O)CCCC(=O)O
InChIInChI=1S/C15H21N5O4.C5H8O4.2C2H6.CHN/c1-22-11(8-23-15(21)24-12-6-17-7-12)4-2-10-3-5-13-14(16)18-9-19-20(10)13;6-4(7)2-1-3-5(8)9;3*1-2/h3,5,9,11-12,17H,2,4,6-8H2,1H3,(H2,16,18,19);1-3H2,(H,6,7)(H,8,9);2*1-2H3;1H
InChIKeyRYXBACJBIHGIQW-UHFFFAOYSA-N
XLogP2.90
TPSA211.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
CID 176947785
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
CID 169174496
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]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
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
CID 167478020
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
CID 169174211
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)butan-1-ol
CID 58529282
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
CID 170228106
[(3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutyl] 2-methylpropanoate
CID 170613971

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid?
The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid (CID 172567764) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid.
What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid?
The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid is C#N.CC.CC.COC(CCc1ccc2c(N)ncnn12)COC(=O)OC1CNC1.O=C(O)CCCC(=O)O.
What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid?
The InChIKey is RYXBACJBIHGIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4.C5H8O4.2C2H6.CHN/c1-22-11(8-23-15(21)24-12-6-17-7-12)4-2-10-3-5-13-14(16)18-9-19-20(10)13;6-4(7)2-1-3-5(8)9;3*1-2/h3,5,9,11-12,17H,2,4,6-8H2,1H3,(H2,16,18,19);1-3H2,(H,6,7)(H,8,9);2*1-2H3;1H.
What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid?
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid has a molecular weight of 554.65 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid is sourced from PubChem (CID 172567764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).