[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate

C11H14N5O4P — CID 177135968

IUPAC[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate
SMILESCC(C)c1cc(C#N)c2c(NCOP(=O)(O)O)ncnn12
InChIInChI=1S/C11H14N5O4P/c1-7(2)9-3-8(4-12)10-11(13-5-15-16(9)10)14-6-20-21(17,18)19/h3,5,7H,6H2,1-2H3,(H,13,14,15)(H2,17,18,19)
InChIKeyVHFNGDINRBVDTM-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.20
Rot. Bonds5

About [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate

[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate (PubChem CID 177135968) has the molecular formula C11H14N5O4P and a molecular weight of 311.24 g/mol. Its IUPAC name is [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate
PubChem CID177135968
Molecular FormulaC11H14N5O4P
Molecular Weight311.24 g/mol
Exact Mass311.08
IUPAC Name[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate
SMILESCC(C)c1cc(C#N)c2c(NCOP(=O)(O)O)ncnn12
InChIInChI=1S/C11H14N5O4P/c1-7(2)9-3-8(4-12)10-11(13-5-15-16(9)10)14-6-20-21(17,18)19/h3,5,7H,6H2,1-2H3,(H,13,14,15)(H2,17,18,19)
InChIKeyVHFNGDINRBVDTM-UHFFFAOYSA-N
XLogP1.20
TPSA132.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate with MolForge

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Related Compounds

4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 173483151
7-propan-2-yl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 77082076
7-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 84660602
2-[(5-cyanopyrimidin-4-yl)amino]acetic acid
CID 130541021
[[(2R,3S,5R)-5-cyano-3-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171807813
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 121313150
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 75604714
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 168841339
4-amino-7-bromopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130362883
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 167585624
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea
CID 67213251
N-[2-(diethylamino)ethyl]-4-[(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)amino]benzamide
CID 59014144

Frequently Asked Questions

What is the IUPAC name of [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate?
The IUPAC name of [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate (CID 177135968) is [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate is CC(C)c1cc(C#N)c2c(NCOP(=O)(O)O)ncnn12.
What is the InChIKey of [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate?
The InChIKey is VHFNGDINRBVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O4P/c1-7(2)9-3-8(4-12)10-11(13-5-15-16(9)10)14-6-20-21(17,18)19/h3,5,7H,6H2,1-2H3,(H,13,14,15)(H2,17,18,19).
What are the key properties of [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate?
[(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate has a molecular weight of 311.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-cyano-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 177135968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).