[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate

C22H19N6O5P — CID 170005219

IUPAC[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
SMILESCc1cnc(C(=O)Nc2nc3cc(C#N)ccc3n2CCc2ccc(OP(=O)(O)O)cc2)cn1
InChIInChI=1S/C22H19N6O5P/c1-14-12-25-19(13-24-14)21(29)27-22-26-18-10-16(11-23)4-7-20(18)28(22)9-8-15-2-5-17(6-3-15)33-34(30,31)32/h2-7,10,12-13H,8-9H2,1H3,(H,26,27,29)(H2,30,31,32)
InChIKeyZFZDJULPZWCDHY-UHFFFAOYSA-N
MW478.41 g/mol
LogP2.97
Rot. Bonds7

About [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate

[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate (PubChem CID 170005219) has the molecular formula C22H19N6O5P and a molecular weight of 478.41 g/mol. Its IUPAC name is [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
PubChem CID170005219
Molecular FormulaC22H19N6O5P
Molecular Weight478.41 g/mol
Exact Mass478.12
IUPAC Name[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate
SMILESCc1cnc(C(=O)Nc2nc3cc(C#N)ccc3n2CCc2ccc(OP(=O)(O)O)cc2)cn1
InChIInChI=1S/C22H19N6O5P/c1-14-12-25-19(13-24-14)21(29)27-22-26-18-10-16(11-23)4-7-20(18)28(22)9-8-15-2-5-17(6-3-15)33-34(30,31)32/h2-7,10,12-13H,8-9H2,1H3,(H,26,27,29)(H2,30,31,32)
InChIKeyZFZDJULPZWCDHY-UHFFFAOYSA-N
XLogP2.97
TPSA163.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 52.97
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-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate (CID 170005219) is [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate is Cc1cnc(C(=O)Nc2nc3cc(C#N)ccc3n2CCc2ccc(OP(=O)(O)O)cc2)cn1.
What is the InChIKey of [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
The InChIKey is ZFZDJULPZWCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N6O5P/c1-14-12-25-19(13-24-14)21(29)27-22-26-18-10-16(11-23)4-7-20(18)28(22)9-8-15-2-5-17(6-3-15)33-34(30,31)32/h2-7,10,12-13H,8-9H2,1H3,(H,26,27,29)(H2,30,31,32).
What are the key properties of [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate?
[4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 478.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-cyano-2-[(5-methylpyrazine-2-carbonyl)amino]benzimidazol-1-yl]ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 170005219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).