2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate

C22H25N4O6PS2 — CID 146323012

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOP(=O)(O)O)cc3)c2c1N
InChIInChI=1S/C22H25N4O6PS2/c1-2-3-12-35(30)22-19(23)18-16(13-17(25-20(18)26-22)21-24-8-11-34-21)14-4-6-15(7-5-14)31-9-10-32-33(27,28)29/h4-8,11,13H,2-3,9-10,12,23H2,1H3,(H,25,26)(H2,27,28,29)
InChIKeyLWYJYABJUSLHGG-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.33
Rot. Bonds11

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate (PubChem CID 146323012) has the molecular formula C22H25N4O6PS2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate
PubChem CID146323012
Molecular FormulaC22H25N4O6PS2
Molecular Weight536.57 g/mol
Exact Mass536.10
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOP(=O)(O)O)cc3)c2c1N
InChIInChI=1S/C22H25N4O6PS2/c1-2-3-12-35(30)22-19(23)18-16(13-17(25-20(18)26-22)21-24-8-11-34-21)14-4-6-15(7-5-14)31-9-10-32-33(27,28)29/h4-8,11,13H,2-3,9-10,12,23H2,1H3,(H,25,26)(H2,27,28,29)
InChIKeyLWYJYABJUSLHGG-UHFFFAOYSA-N
XLogP4.33
TPSA160.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate (CID 146323012) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate is CCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCOP(=O)(O)O)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate?
The InChIKey is LWYJYABJUSLHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O6PS2/c1-2-3-12-35(30)22-19(23)18-16(13-17(25-20(18)26-22)21-24-8-11-34-21)14-4-6-15(7-5-14)31-9-10-32-33(27,28)29/h4-8,11,13H,2-3,9-10,12,23H2,1H3,(H,25,26)(H2,27,28,29).
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate has a molecular weight of 536.57 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 146323012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).