CID 169174604

C12H12BN5O2 — CID 169174604

IUPAC—
SMILES[B]C(O)C1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C12H12BN5O2/c13-11(19)12(5-14)4-3-9(20-12)7-1-2-8-10(15)16-6-17-18(7)8/h1-2,6,9,11,19H,3-4H2,(H2,15,16,17)
InChIKeyQQMWMLHWQAKINF-UHFFFAOYSA-N
MW269.07 g/mol
LogP-0.09
Rot. Bonds2

About CID 169174604

CID 169174604 (PubChem CID 169174604) has the molecular formula C12H12BN5O2 and a molecular weight of 269.07 g/mol.

Molecular Properties

Compound NameCID 169174604
PubChem CID169174604
Molecular FormulaC12H12BN5O2
Molecular Weight269.07 g/mol
Exact Mass269.11
IUPAC Name—
SMILES[B]C(O)C1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C12H12BN5O2/c13-11(19)12(5-14)4-3-9(20-12)7-1-2-8-10(15)16-6-17-18(7)8/h1-2,6,9,11,19H,3-4H2,(H2,15,16,17)
InChIKeyQQMWMLHWQAKINF-UHFFFAOYSA-N
XLogP-0.09
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
[(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
(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
CID 131965776
[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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
[(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
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
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445

Frequently Asked Questions

What is the IUPAC name of CID 169174604?
The IUPAC name of CID 169174604 (CID 169174604) is not available.
What is the SMILES notation for CID 169174604?
The canonical SMILES for CID 169174604 is [B]C(O)C1(C#N)CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of CID 169174604?
The InChIKey is QQMWMLHWQAKINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN5O2/c13-11(19)12(5-14)4-3-9(20-12)7-1-2-8-10(15)16-6-17-18(7)8/h1-2,6,9,11,19H,3-4H2,(H2,15,16,17).
What are the key properties of CID 169174604?
CID 169174604 has a molecular weight of 269.07 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169174604 is sourced from PubChem (CID 169174604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).