[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C19H19FN7O6P — CID 147346367

IUPAC[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCNC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H19FN7O6P/c1-2-23-19(28)11-3-10(13(20)4-14(11)21)16-15-17(33-26-18(15)22)12(6-24-16)9-5-25-27(7-9)8-32-34(29,30)31/h3-7H,2,8,21H2,1H3,(H2,22,26)(H,23,28)(H2,29,30,31)
InChIKeyDEMVXGABKGFKCB-UHFFFAOYSA-N
MW491.38 g/mol
LogP1.87
Rot. Bonds7

About [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 147346367) has the molecular formula C19H19FN7O6P and a molecular weight of 491.38 g/mol. Its IUPAC name is [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID147346367
Molecular FormulaC19H19FN7O6P
Molecular Weight491.38 g/mol
Exact Mass491.11
IUPAC Name[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCNC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H19FN7O6P/c1-2-23-19(28)11-3-10(13(20)4-14(11)21)16-15-17(33-26-18(15)22)12(6-24-16)9-5-25-27(7-9)8-32-34(29,30)31/h3-7H,2,8,21H2,1H3,(H2,22,26)(H,23,28)(H2,29,30,31)
InChIKeyDEMVXGABKGFKCB-UHFFFAOYSA-N
XLogP1.87
TPSA204.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 147346367) is [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCNC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is DEMVXGABKGFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN7O6P/c1-2-23-19(28)11-3-10(13(20)4-14(11)21)16-15-17(33-26-18(15)22)12(6-24-16)9-5-25-27(7-9)8-32-34(29,30)31/h3-7H,2,8,21H2,1H3,(H2,22,26)(H,23,28)(H2,29,30,31).
What are the key properties of [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 491.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 147346367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).