N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol

C17H27N5O4 — CID 172567830

IUPACN'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol
SMILESCC(C)(O)O.CN(C)/C=N/c1ncnn2c(C3CCC(CO)O3)ccc12
InChIInChI=1S/C14H19N5O2.C3H8O2/c1-18(2)9-16-14-12-5-4-11(19(12)17-8-15-14)13-6-3-10(7-20)21-13;1-3(2,4)5/h4-5,8-10,13,20H,3,6-7H2,1-2H3;4-5H,1-2H3/b16-9+;
InChIKeyZJCBZALYWOAGLI-QOVZSLTQSA-N
MW365.43 g/mol
LogP0.87
Rot. Bonds4

About N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol

N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol (PubChem CID 172567830) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol.

Molecular Properties

Compound NameN'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol
PubChem CID172567830
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC NameN'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol
SMILESCC(C)(O)O.CN(C)/C=N/c1ncnn2c(C3CCC(CO)O3)ccc12
InChIInChI=1S/C14H19N5O2.C3H8O2/c1-18(2)9-16-14-12-5-4-11(19(12)17-8-15-14)13-6-3-10(7-20)21-13;1-3(2,4)5/h4-5,8-10,13,20H,3,6-7H2,1-2H3;4-5H,1-2H3/b16-9+;
InChIKeyZJCBZALYWOAGLI-QOVZSLTQSA-N
XLogP0.87
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol with MolForge

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Related Compounds

N'-[7-(5-cyano-5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide
CID 176922666
ethane;formonitrile;[5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;prop-1-en-2-ol
CID 168915051
7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365083
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol
CID 78042214
N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol
CID 170601299
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542769
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433

Frequently Asked Questions

What is the IUPAC name of N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol?
The IUPAC name of N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol (CID 172567830) is N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol.
What is the SMILES notation for N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol?
The canonical SMILES for N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol is CC(C)(O)O.CN(C)/C=N/c1ncnn2c(C3CCC(CO)O3)ccc12.
What is the InChIKey of N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol?
The InChIKey is ZJCBZALYWOAGLI-QOVZSLTQSA-N. The full InChI is InChI=1S/C14H19N5O2.C3H8O2/c1-18(2)9-16-14-12-5-4-11(19(12)17-8-15-14)13-6-3-10(7-20)21-13;1-3(2,4)5/h4-5,8-10,13,20H,3,6-7H2,1-2H3;4-5H,1-2H3/b16-9+;.
What are the key properties of N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol?
N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol has a molecular weight of 365.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N,N-dimethylmethanimidamide;propane-2,2-diol is sourced from PubChem (CID 172567830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).