[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)

C24H38N4O7 — CID 169174473

IUPAC[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H22N4O3.2C4H8O2/c1-10(2)15(21)22-8-16(3)7-6-13(23-16)11-4-5-12-14(17)18-9-19-20(11)12;2*1-3(2)4(5)6/h4-5,9-10,13H,6-8H2,1-3H3,(H2,17,18,19);2*3H,1-2H3,(H,5,6)/t13?,16-;;/m0../s1
InChIKeyXKUPQXWOPJQYTF-DPKXBHMFSA-N
MW494.59 g/mol
LogP3.57
Rot. Bonds6

About [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)

[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) (PubChem CID 169174473) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid).

Molecular Properties

Compound Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
PubChem CID169174473
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H22N4O3.2C4H8O2/c1-10(2)15(21)22-8-16(3)7-6-13(23-16)11-4-5-12-14(17)18-9-19-20(11)12;2*1-3(2)4(5)6/h4-5,9-10,13H,6-8H2,1-3H3,(H2,17,18,19);2*3H,1-2H3,(H,5,6)/t13?,16-;;/m0../s1
InChIKeyXKUPQXWOPJQYTF-DPKXBHMFSA-N
XLogP3.57
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) with MolForge

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl oxan-4-yl carbonate
CID 170204341
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123993282
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174117440
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945
ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145277843
7-[5-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167227993

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) (CID 169174473) is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid).
What is the SMILES notation for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The canonical SMILES for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) is CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The InChIKey is XKUPQXWOPJQYTF-DPKXBHMFSA-N. The full InChI is InChI=1S/C16H22N4O3.2C4H8O2/c1-10(2)15(21)22-8-16(3)7-6-13(23-16)11-4-5-12-14(17)18-9-19-20(11)12;2*1-3(2)4(5)6/h4-5,9-10,13H,6-8H2,1-3H3,(H2,17,18,19);2*3H,1-2H3,(H,5,6)/t13?,16-;;/m0../s1.
What are the key properties of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) has a molecular weight of 494.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) is sourced from PubChem (CID 169174473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).