[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate

C20H17N6O5P — CID 170007920

IUPAC[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESN#Cc1ccc2c(c1)nc(NC(=O)Cn1cccn1)n2Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C20H17N6O5P/c21-11-15-4-7-18-17(10-15)23-20(24-19(27)13-25-9-1-8-22-25)26(18)12-14-2-5-16(6-3-14)31-32(28,29)30/h1-10H,12-13H2,(H,23,24,27)(H2,28,29,30)
InChIKeyHYUNPIFMZAXIGT-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.26
Rot. Bonds7

About [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate

[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 170007920) has the molecular formula C20H17N6O5P and a molecular weight of 452.37 g/mol. Its IUPAC name is [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate
PubChem CID170007920
Molecular FormulaC20H17N6O5P
Molecular Weight452.37 g/mol
Exact Mass452.10
IUPAC Name[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESN#Cc1ccc2c(c1)nc(NC(=O)Cn1cccn1)n2Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C20H17N6O5P/c21-11-15-4-7-18-17(10-15)23-20(24-19(27)13-25-9-1-8-22-25)26(18)12-14-2-5-16(6-3-14)31-32(28,29)30/h1-10H,12-13H2,(H,23,24,27)(H2,28,29,30)
InChIKeyHYUNPIFMZAXIGT-UHFFFAOYSA-N
XLogP2.26
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate (CID 170007920) is [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate is N#Cc1ccc2c(c1)nc(NC(=O)Cn1cccn1)n2Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is HYUNPIFMZAXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N6O5P/c21-11-15-4-7-18-17(10-15)23-20(24-19(27)13-25-9-1-8-22-25)26(18)12-14-2-5-16(6-3-14)31-32(28,29)30/h1-10H,12-13H2,(H,23,24,27)(H2,28,29,30).
What are the key properties of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate?
[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 452.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 170007920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).